MiMeDB: Showing metabocard for PGL K7 (MMDBc0016738)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 07:18:28 UTC

Update Date

2022-08-31 06:41:29 UTC

Metabolite ID

MMDBc0016738

Metabolite Identification

Common Name

PGL K7

Description

PGL K7 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 PGL K7.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152109182D          

 93 96  0  0  1  0            999 V2000
    4.1250    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    9.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   15.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   16.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1875   15.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   13.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   11.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   10.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4875   16.7131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0125   15.2842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9000   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5375   13.8552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4250   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4875   15.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   13.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6500    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6625   15.2842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7125   12.4263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1875   13.8552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.4250   15.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4250   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   15.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    9.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3625   13.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3625   12.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1250   11.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   13.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 30  4  1  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 31 20  1  0  0  0  0
 32  6  1  0  0  0  0
 32 21  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 24  2  0  0  0  0
 36 25  1  0  0  0  0
 36 28  1  0  0  0  0
 37 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38 23  1  0  0  0  0
 38 29  1  0  0  0  0
 39 28  1  0  0  0  0
 39 29  1  0  0  0  0
 40 17  1  0  0  0  0
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 41 33  1  0  0  0  0
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M  END


  Mrv1652305152109182D          

 93 96  0  0  1  0            999 V2000
    4.1250    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2287    9.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   17.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   14.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2375   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   10.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9000   15.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5375   12.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    8.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    9.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7125   12.4263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1875   13.8552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.9000   17.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   15.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7250   15.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    8.1395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799    9.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9000   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4250   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   15.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    9.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3000   11.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500   14.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7750   13.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    9.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    9.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    8.1395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   17.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   15.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   10.9974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   11.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    8.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   16.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   15.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   15.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   13.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   15.2842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   13.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   13.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625   12.4263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0750   14.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1250   11.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6000   13.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  0  0  0  0
 16  2  1  0  0  0  0
 17  3  1  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 30  4  1  0  0  0  0
 30 22  1  0  0  0  0
 31  5  1  0  0  0  0
 31 20  1  0  0  0  0
 32  6  1  0  0  0  0
 32 21  1  0  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 24  2  0  0  0  0
 36 25  1  0  0  0  0
 36 28  1  0  0  0  0
 37 26  2  0  0  0  0
 37 27  1  0  0  0  0
 38 23  1  0  0  0  0
 38 29  1  0  0  0  0
 39 28  1  0  0  0  0
 39 29  1  0  0  0  0
 40 17  1  0  0  0  0
 40 30  1  0  0  0  0
 41 33  1  0  0  0  0
 42 34  1  0  0  0  0
 43 41  1  0  0  0  0
 44 35  1  0  0  0  0
 45 42  1  0  0  0  0
 46 43  1  0  0  0  0
 47 44  1  0  0  0  0
 48 45  1  0  0  0  0
 49 47  1  0  0  0  0
 50 31  1  0  0  0  0
 51 32  1  0  0  0  0
 52 46  1  0  0  0  0
 53 49  1  0  0  0  0
 54 48  1  0  0  0  0
 41 55  1  1  0  0  0
 42 56  1  6  0  0  0
 57 43  1  0  0  0  0
 58 50  2  0  0  0  0
 59 51  2  0  0  0  0
 60 10  1  0  0  0  0
 60 40  1  0  0  0  0
 61 11  1  0  0  0  0
 44 61  1  6  0  0  0
 62 12  1  0  0  0  0
 62 46  1  0  0  0  0
 63 13  1  0  0  0  0
 63 48  1  0  0  0  0
 64 14  1  0  0  0  0
 64 49  1  0  0  0  0
 65 33  1  0  0  0  0
 65 52  1  0  0  0  0
 66 34  1  0  0  0  0
 66 54  1  0  0  0  0
 67 35  1  0  0  0  0
 67 53  1  0  0  0  0
 68 38  1  0  0  0  0
 68 50  1  0  0  0  0
 69 39  1  0  0  0  0
 69 51  1  0  0  0  0
 70 37  1  0  0  0  0
 53 70  1  6  0  0  0
 71 45  1  0  0  0  0
 52 71  1  6  0  0  0
 72 47  1  0  0  0  0
 54 72  1  6  0  0  0
 73 30  1  0  0  0  0
 74 31  1  0  0  0  0
 75 32  1  0  0  0  0
 76 33  1  0  0  0  0
 77 34  1  0  0  0  0
 78 35  1  0  0  0  0
 79 38  1  0  0  0  0
 80 39  1  0  0  0  0
 81 40  1  0  0  0  0
 41 82  1  6  0  0  0
 42 83  1  1  0  0  0
 84 43  1  0  0  0  0
 44 85  1  1  0  0  0
 86 45  1  0  0  0  0
 87 46  1  0  0  0  0
 88 47  1  0  0  0  0
 89 48  1  0  0  0  0
 90 49  1  0  0  0  0
 52 91  1  1  0  0  0
 53 92  1  1  0  0  0
 54 93  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0016738

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C54H92O18/c1-15-20-31(5)50(58)68-38(23-19-18-22-30(4)40(17-3)60-10)29-39(69-51(59)32(6)21-16-2)28-36-24-26-37(27-25-36)70-53-49(64-14)47(44(61-11)35(9)67-53)72-54-48(63-13)45(42(56)34(8)66-54)71-52-46(62-12)43(57)41(55)33(7)65-52/h24-27,30-35,38-49,52-57H,15-23,28-29H2,1-14H3/t30?,31?,32?,33?,34?,35?,38?,39?,40?,41-,42+,43?,44+,45?,46?,47?,48?,49?,52+,53+,54+/m0/s1

> <INCHI_KEY>
ZJRJSIZMEQJVPK-HRVLAFQOSA-N

> <FORMULA>
C54H92O18

> <MOLECULAR_WEIGHT>
1029.312

> <EXACT_MASS>
1028.628366122

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
164

> <JCHEM_AVERAGE_POLARIZABILITY>
115.81514801043909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
8.899573203

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.242944985453434

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.59991889700392

> <JCHEM_PKA_STRONGEST_BASIC>
-3.463751104892147

> <JCHEM_POLAR_SURFACE_AREA>
214.81999999999996

> <JCHEM_REFRACTIVITY>
264.3333

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.76e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       7.700  13.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.770  12.526   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.320  13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.010  17.861   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.027  17.154   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540  16.527   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -15.400  32.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.780  29.864   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.160  27.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.010  12.526   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.470  28.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.020  27.197   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -15.400  24.529   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.470  20.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.930  15.194   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.550  15.194   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.930  17.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.390  17.861   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.390  15.194   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.770  15.194   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.700  16.527   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.620  19.195   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.310  23.196   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.310  20.528   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.850  23.196   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.850  20.528   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.000  21.862   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.310  20.528   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.240  16.527   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.620  16.527   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.000  16.527   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -16.170  31.198   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.550  28.530   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.930  25.863   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.540  21.862   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.620  21.862   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.080  19.195   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.770  20.528   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.010  15.194   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -17.710  31.198   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -13.090  28.530   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -18.480  29.864   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.470  25.863   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -13.860  27.197   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.710  28.530   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -9.240  24.529   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.090  25.863   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.470  23.196   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.080  16.527   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.770  17.861   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -16.170  28.530   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.930  23.196   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.550  25.863   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -18.480  32.532   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -13.860  29.864   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0     -20.020  29.864   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.310  15.194   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.016  16.956   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       9.240  13.860   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -9.240  27.197   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -18.480  27.197   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -13.860  24.529   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -9.240  21.862   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -15.400  29.864   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -10.780  27.197   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -6.160  24.529   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.310  17.861   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -0.000  19.195   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -6.160  21.862   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -15.400  27.197   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -10.780  24.529   0.000  0.00  0.00           O+0
HETATM   73  H   UNK     0       8.470  17.861   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.850  17.861   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.770  15.194   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0     -16.940  32.532   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0     -12.320  29.864   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.700  27.197   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.850  20.528   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.540  21.862   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.780  16.527   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0     -19.250  31.198   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0     -14.630  28.530   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0     -16.940  29.864   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.010  25.863   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0     -12.320  27.197   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -19.250  28.530   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.700  24.529   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0     -14.630  25.863   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.010  23.196   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0     -16.940  27.197   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.700  21.862   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0     -12.320  24.529   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   32                                                            
CONECT    7   33                                                            
CONECT    8   34                                                            
CONECT    9   35                                                            
CONECT   10   60                                                            
CONECT   11   61                                                            
CONECT   12   62                                                            
CONECT   13   63                                                            
CONECT   14   64                                                            
CONECT   15    1   20                                                       
CONECT   16    2   21                                                       
CONECT   17    3   40                                                       
CONECT   18   19   22                                                       
CONECT   19   18   23                                                       
CONECT   20   15   31                                                       
CONECT   21   16   32                                                       
CONECT   22   18   30                                                       
CONECT   23   19   38                                                       
CONECT   24   26   36                                                       
CONECT   25   27   36                                                       
CONECT   26   24   37                                                       
CONECT   27   25   37                                                       
CONECT   28   36   39                                                       
CONECT   29   38   39                                                       
CONECT   30    4   22   40   73                                             
CONECT   31    5   20   50   74                                             
CONECT   32    6   21   51   75                                             
CONECT   33    7   41   65   76                                             
CONECT   34    8   42   66   77                                             
CONECT   35    9   44   67   78                                             
CONECT   36   24   25   28                                                  
CONECT   37   26   27   70                                                  
CONECT   38   23   29   68   79                                             
CONECT   39   28   29   69   80                                             
CONECT   40   17   30   60   81                                             
CONECT   41   33   43   55   82                                             
CONECT   42   34   45   56   83                                             
CONECT   43   41   46   57   84                                             
CONECT   44   35   47   61   85                                             
CONECT   45   42   48   71   86                                             
CONECT   46   43   52   62   87                                             
CONECT   47   44   49   72   88                                             
CONECT   48   45   54   63   89                                             
CONECT   49   47   53   64   90                                             
CONECT   50   31   58   68                                                  
CONECT   51   32   59   69                                                  
CONECT   52   46   65   71   91                                             
CONECT   53   49   67   70   92                                             
CONECT   54   48   66   72   93                                             
CONECT   55   41                                                            
CONECT   56   42                                                            
CONECT   57   43                                                            
CONECT   58   50                                                            
CONECT   59   51                                                            
CONECT   60   10   40                                                       
CONECT   61   11   44                                                       
CONECT   62   12   46                                                       
CONECT   63   13   48                                                       
CONECT   64   14   49                                                       
CONECT   65   33   52                                                       
CONECT   66   34   54                                                       
CONECT   67   35   53                                                       
CONECT   68   38   50                                                       
CONECT   69   39   51                                                       
CONECT   70   37   53                                                       
CONECT   71   45   52                                                       
CONECT   72   47   54                                                       
CONECT   73   30                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   35                                                            
CONECT   79   38                                                            
CONECT   80   39                                                            
CONECT   81   40                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   43                                                            
CONECT   85   44                                                            
CONECT   86   45                                                            
CONECT   87   46                                                            
CONECT   88   47                                                            
CONECT   89   48                                                            
CONECT   90   49                                                            
CONECT   91   52                                                            
CONECT   92   53                                                            
CONECT   93   54                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  192    0
END

Synonyms

Not Available

Molecular Formula

C₅₄H₉₂O₁₈

Average Mass

1029.312

Monoisotopic Mass

1028.628366122

IUPAC Name

1-(4-{[(2R,5R)-4-{[(2R,5R)-4-{[(2R,5R)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-5-hydroxy-3-methoxy-6-methyloxan-2-yl]oxy}-3,5-dimethoxy-6-methyloxan-2-yl]oxy}phenyl)-10-methoxy-9-methyl-2-[(2-methylpentanoyl)oxy]dodecan-4-yl 2-methylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(CCCCC([H])(C)C([H])(CC)OC)(CC([H])(CC1=CC=C(O[C@@]2([H])OC([H])(C)[C@@]([H])(OC)C([H])(O[C@@]3([H])OC([H])(C)[C@@]([H])(O)C([H])(O[C@@]4([H])OC([H])(C)[C@]([H])(O)C([H])(O)C4([H])OC)C3([H])OC)C2([H])OC)C=C1)OC(=O)C([H])(C)CCC)OC(=O)C([H])(C)CCC

InChI Identifier

InChI=1S/C54H92O18/c1-15-20-31(5)50(58)68-38(23-19-18-22-30(4)40(17-3)60-10)29-39(69-51(59)32(6)21-16-2)28-36-24-26-37(27-25-36)70-53-49(64-14)47(44(61-11)35(9)67-53)72-54-48(63-13)45(42(56)34(8)66-54)71-52-46(62-12)43(57)41(55)33(7)65-52/h24-27,30-35,38-49,52-57H,15-23,28-29H2,1-14H3/t30?,31?,32?,33?,34?,35?,38?,39?,40?,41-,42+,43?,44+,45?,46?,47?,48?,49?,52+,53+,54+/m0/s1

InChI Key

ZJRJSIZMEQJVPK-HRVLAFQOSA-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
Phenolic glycoside
Fatty acyl glycoside
Alkyl glycoside
Fatty alcohol ester
O-glycosyl compound
Glycosyl compound
Phenoxy compound
Phenol ether
Fatty acid ester
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Oxane
Carboxylic acid ester
Secondary alcohol
Ether
Oxacycle
Dialkyl ether
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.0048 g/L	ALOGPS
logP	5.78	ALOGPS
logP	8.9	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	214.82 Å²	ChemAxon
Rotatable Bond Count	32	ChemAxon
Refractivity	264.33 m³·mol⁻¹	ChemAxon
Polarizability	115.82 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

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	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

78445545

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587708

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 PGL K7 (MMDBc0016738)

MOL for #<Metabolite:0x00007f46f44b66e8>

3D MOL for #<Metabolite:0x00007f46f44b66e8>

3D SDF for #<Metabolite:0x00007f46f44b66e8>

3D-SDF for #<Metabolite:0x00007f46f44b66e8>

PDB for #<Metabolite:0x00007f46f44b66e8>

3D PDB for #<Metabolite:0x00007f46f44b66e8>

SMILES for #<Metabolite:0x00007f46f44b66e8>

INCHI for #<Metabolite:0x00007f46f44b66e8>

Structure for #<Metabolite:0x00007f46f44b66e8>

3D Structure for #<Metabolite:0x00007f46f44b66e8>