MiMeDB: Showing metabocard for alpha-D-glucosyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055707)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:02:52 UTC

Update Date

2022-08-12 20:09:27 UTC

Metabolite ID

MMDBc0055707

Metabolite Identification

Common Name

alpha-D-glucosyl di-trans,octa-cis-undecaprenyl diphosphate

Description

alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate(2-), also known as alpha-D-glucopyranosyl-diphosphonato-di-trans,poly-cis-undecaprenol, belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it. Based on a literature review very few articles have been published on alpha-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate(2-).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222022D          

 90 90  0  0  1  0            999 V2000
   16.4328  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    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
    2.8579   -4.1250    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
   16.4328  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    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    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
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 46 23  2  0  0  0  0
 47  3  1  0  0  0  0
 47 24  1  0  0  0  0
 47 25  2  0  0  0  0
 48  4  1  0  0  0  0
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 49  5  1  0  0  0  0
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 51 32  1  0  0  0  0
 51 33  2  0  0  0  0
 52  8  1  0  0  0  0
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 52 35  2  0  0  0  0
 53  9  1  0  0  0  0
 53 36  1  0  0  0  0
 53 37  2  0  0  0  0
 54 10  1  0  0  0  0
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 55 11  1  0  0  0  0
 55 40  1  0  0  0  0
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 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 45  1  0  0  0  0
 58 63  1  6  0  0  0
 59 64  1  6  0  0  0
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 70 44  1  0  0  0  0
 71 57  1  0  0  0  0
 71 61  1  0  0  0  0
 61 72  1  6  0  0  0
 74 66  1  0  0  0  0
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 74 70  1  0  0  0  0
 74 73  1  0  0  0  0
 75 68  1  0  0  0  0
 75 69  2  0  0  0  0
 75 72  1  0  0  0  0
 75 73  1  0  0  0  0
 76 25  1  0  0  0  0
 77 27  1  0  0  0  0
 78 29  1  0  0  0  0
 79 31  1  0  0  0  0
 80 33  1  0  0  0  0
 81 35  1  0  0  0  0
 82 37  1  0  0  0  0
 83 39  1  0  0  0  0
 84 41  1  0  0  0  0
 85 43  1  0  0  0  0
 57 86  1  6  0  0  0
 58 87  1  1  0  0  0
 59 88  1  6  0  0  0
 60 89  1  1  0  0  0
 61 90  1  1  0  0  0
M  CHG  2  66  -1  68  -1
M  END


  Mrv1652306172222022D          

 90 90  0  0  1  0            999 V2000
   16.4328  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0052  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2907  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.7184  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3184   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3645    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
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7197  -15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762  -11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 13  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30 16  1  0  0  0  0
 31 17  1  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 19  1  0  0  0  0
 37 20  1  0  0  0  0
 38 20  1  0  0  0  0
 39 21  1  0  0  0  0
 40 21  1  0  0  0  0
 41 22  1  0  0  0  0
 42 22  1  0  0  0  0
 44 43  1  0  0  0  0
 46  1  1  0  0  0  0
 46  2  1  0  0  0  0
 46 23  2  0  0  0  0
 47  3  1  0  0  0  0
 47 24  1  0  0  0  0
 47 25  2  0  0  0  0
 48  4  1  0  0  0  0
 48 26  1  0  0  0  0
 48 27  2  0  0  0  0
 49  5  1  0  0  0  0
 49 28  1  0  0  0  0
 49 29  2  0  0  0  0
 50  6  1  0  0  0  0
 50 30  1  0  0  0  0
 50 31  2  0  0  0  0
 51  7  1  0  0  0  0
 51 32  1  0  0  0  0
 51 33  2  0  0  0  0
 52  8  1  0  0  0  0
 52 34  1  0  0  0  0
 52 35  2  0  0  0  0
 53  9  1  0  0  0  0
 53 36  1  0  0  0  0
 53 37  2  0  0  0  0
 54 10  1  0  0  0  0
 54 38  1  0  0  0  0
 54 39  2  0  0  0  0
 55 11  1  0  0  0  0
 55 40  1  0  0  0  0
 55 41  2  0  0  0  0
 56 12  1  0  0  0  0
 56 42  1  0  0  0  0
 56 43  2  0  0  0  0
 57 45  1  1  0  0  0
 58 57  1  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  1  0  0  0  0
 62 45  1  0  0  0  0
 58 63  1  6  0  0  0
 59 64  1  6  0  0  0
 60 65  1  6  0  0  0
 70 44  1  0  0  0  0
 71 57  1  0  0  0  0
 71 61  1  0  0  0  0
 61 72  1  6  0  0  0
 74 66  1  0  0  0  0
 74 67  2  0  0  0  0
 74 70  1  0  0  0  0
 74 73  1  0  0  0  0
 75 68  1  0  0  0  0
 75 69  2  0  0  0  0
 75 72  1  0  0  0  0
 75 73  1  0  0  0  0
 76 25  1  0  0  0  0
 77 27  1  0  0  0  0
 78 29  1  0  0  0  0
 79 31  1  0  0  0  0
 80 33  1  0  0  0  0
 81 35  1  0  0  0  0
 82 37  1  0  0  0  0
 83 39  1  0  0  0  0
 84 41  1  0  0  0  0
 85 43  1  0  0  0  0
 57 86  1  6  0  0  0
 58 87  1  1  0  0  0
 59 88  1  6  0  0  0
 60 89  1  1  0  0  0
 61 90  1  1  0  0  0
M  CHG  2  66  -1  68  -1
M  END
> <DATABASE_ID>
MMDBc0055707

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(\C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1

> <INCHI_KEY>
WADQQVAMGZIDFQ-ZMDJJFASSA-L

> <FORMULA>
C61H100O12P2

> <MOLECULAR_WEIGHT>
1087.408

> <EXACT_MASS>
1086.670099816

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
125.47919015693492

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxy}phosphonate

> <JCHEM_LOGP>
14.858445834

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1691545158786725

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.728277472542092

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810995834520586

> <JCHEM_POLAR_SURFACE_AREA>
198.09999999999997

> <JCHEM_REFRACTIVITY>
317.0522999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
38

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxyphosphonate

> <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      30.675 -39.270   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      29.341 -36.960   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      32.008 -32.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.676 -27.720   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.343 -23.100   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.675 -25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      32.008 -35.420   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      34.676 -30.800   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      37.343 -26.180   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.342 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.341 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.008 -36.960   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.342 -34.650   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.676 -32.340   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.009 -30.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.343 -27.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      36.009 -25.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      34.676 -23.100   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.341 -23.100   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      30.675 -37.730   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.342 -33.110   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      36.009 -28.490   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      36.009 -23.870   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       5.541  -5.390   0.000  0.00  0.00           O-1
HETATM   67  O   UNK     0       2.461  -5.390   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O-1
HETATM   69  O   UNK     0       1.897  -4.414   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   74  P   UNK     0       4.001  -5.390   0.000  0.00  0.00           P+0
HETATM   75  P   UNK     0       2.667  -3.080   0.000  0.00  0.00           P+0
HETATM   76  H   UNK     0      36.009 -33.110   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      38.677 -28.490   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      34.676 -21.560   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      28.007 -23.870   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      26.674 -16.940   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      20.005 -19.250   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      18.672 -12.320   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      12.003 -14.630   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.669  -7.700   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.001 -10.010   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.334   0.770   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1   46                                                            
CONECT    2   46                                                            
CONECT    3   47                                                            
CONECT    4   48                                                            
CONECT    5   49                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8   52                                                            
CONECT    9   53                                                            
CONECT   10   54                                                            
CONECT   11   55                                                            
CONECT   12   56                                                            
CONECT   13   23   24                                                       
CONECT   14   25   26                                                       
CONECT   15   27   28                                                       
CONECT   16   29   30                                                       
CONECT   17   31   32                                                       
CONECT   18   33   34                                                       
CONECT   19   35   36                                                       
CONECT   20   37   38                                                       
CONECT   21   39   40                                                       
CONECT   22   41   42                                                       
CONECT   23   13   46                                                       
CONECT   24   13   47                                                       
CONECT   25   14   47   76                                                  
CONECT   26   14   48                                                       
CONECT   27   15   48   77                                                  
CONECT   28   15   49                                                       
CONECT   29   16   49   78                                                  
CONECT   30   16   50                                                       
CONECT   31   17   50   79                                                  
CONECT   32   17   51                                                       
CONECT   33   18   51   80                                                  
CONECT   34   18   52                                                       
CONECT   35   19   52   81                                                  
CONECT   36   19   53                                                       
CONECT   37   20   53   82                                                  
CONECT   38   20   54                                                       
CONECT   39   21   54   83                                                  
CONECT   40   21   55                                                       
CONECT   41   22   55   84                                                  
CONECT   42   22   56                                                       
CONECT   43   44   56   85                                                  
CONECT   44   43   70                                                       
CONECT   45   57   62                                                       
CONECT   46    1    2   23                                                  
CONECT   47    3   24   25                                                  
CONECT   48    4   26   27                                                  
CONECT   49    5   28   29                                                  
CONECT   50    6   30   31                                                  
CONECT   51    7   32   33                                                  
CONECT   52    8   34   35                                                  
CONECT   53    9   36   37                                                  
CONECT   54   10   38   39                                                  
CONECT   55   11   40   41                                                  
CONECT   56   12   42   43                                                  
CONECT   57   45   58   71   86                                             
CONECT   58   57   59   63   87                                             
CONECT   59   58   60   64   88                                             
CONECT   60   59   61   65   89                                             
CONECT   61   60   71   72   90                                             
CONECT   62   45                                                            
CONECT   63   58                                                            
CONECT   64   59                                                            
CONECT   65   60                                                            
CONECT   66   74                                                            
CONECT   67   74                                                            
CONECT   68   75                                                            
CONECT   69   75                                                            
CONECT   70   44   74                                                       
CONECT   71   57   61                                                       
CONECT   72   61   75                                                       
CONECT   73   74   75                                                       
CONECT   74   66   67   70   73                                             
CONECT   75   68   69   72   73                                             
CONECT   76   25                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   31                                                            
CONECT   80   33                                                            
CONECT   81   35                                                            
CONECT   82   37                                                            
CONECT   83   39                                                            
CONECT   84   41                                                            
CONECT   85   43                                                            
CONECT   86   57                                                            
CONECT   87   58                                                            
CONECT   88   59                                                            
CONECT   89   60                                                            
CONECT   90   61                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  180    0
END

Synonyms

Value	Source
alpha-D-Glucopyranosyl-diphosphonato-di-trans,poly-cis-undecaprenol	ChEBI
alpha-D-Glucosyl di-trans,octa-cis-undecaprenyl diphosphate	ChEBI
a-D-Glucopyranosyl-diphosphonato-di-trans,poly-cis-undecaprenol	Generator
Α-D-glucopyranosyl-diphosphonato-di-trans,poly-cis-undecaprenol	Generator
a-D-Glucosyl di-trans,octa-cis-undecaprenyl diphosphate	Generator
a-D-Glucosyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
alpha-D-Glucosyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
Α-D-glucosyl di-trans,octa-cis-undecaprenyl diphosphate	Generator
Α-D-glucosyl di-trans,octa-cis-undecaprenyl diphosphoric acid	Generator
a-D-Glucosyl di-trans,poly-cis-undecaprenyl diphosphate(2-)	Generator
a-D-Glucosyl di-trans,poly-cis-undecaprenyl diphosphoric acid(2-)	Generator
alpha-D-Glucosyl di-trans,poly-cis-undecaprenyl diphosphoric acid(2-)	Generator
Α-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphate(2-)	Generator
Α-D-glucosyl di-trans,poly-cis-undecaprenyl diphosphoric acid(2-)	Generator

Molecular Formula

C₆₁H₁₀₀O₁₂P₂

Average Mass

1087.408

Monoisotopic Mass

1086.670099816

IUPAC Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl {[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxy}phosphonate

Traditional Name

(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl phosphono]oxyphosphonate

CAS Registry Number

Not Available

SMILES

[H]\C(CC\C(C)=C(/[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])CC\C(C)=C(\[H])COP([O-])(=O)OP([O-])(=O)O[C@@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)=C(\C)CCC=C(C)C

InChI Identifier

InChI=1S/C61H102O12P2/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-70-74(66,67)73-75(68,69)72-61-60(65)59(64)58(63)57(45-62)71-61/h23,25,27,29,31,33,35,37,39,41,43,57-65H,13-22,24,26,28,30,32,34,36,38,40,42,44-45H2,1-12H3,(H,66,67)(H,68,69)/p-2/b47-25+,48-27+,49-29-,50-31-,51-33-,52-35-,53-37-,54-39-,55-41-,56-43-/t57-,58-,59+,60-,61-/m1/s1

InChI Key

WADQQVAMGZIDFQ-ZMDJJFASSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polyprenyl phospho carbohydrates. These are polyprenyl phosphates with a carbohydrate moiety attached to it.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Polyprenols

Direct Parent

Polyprenyl phospho carbohydrates

Alternative Parents

Substituents

Polyterpenoid
Polyprenyl phospho carbohydrate
Bactoprenol diphosphate
Polyprenyl monophosphate
Polyprenyl phosphate skeleton
Hexose monosaccharide
Isoprenoid phosphate
Monosaccharide phosphate
Organic pyrophosphate
Monosaccharide
Alkyl phosphate
Organic phosphoric acid derivative
Oxane
Phosphoric acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Alcohol
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic oxide
Hydrocarbon derivative
Organic anion
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

organophosphate oxoanion (CHEBI:61254 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	14.86	ChemAxon
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.1 Å²	ChemAxon
Rotatable Bond Count	38	ChemAxon
Refractivity	317.05 m³·mol⁻¹	ChemAxon
Polarizability	125.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0014790	di-trans,octa-cis-undecaprenyl phosphate	alpha-D-glucosyl di-trans,octa-cis-undecaprenyl diphosphate	Undecaprenyl-phosphate glucose phosphotransferase	Transfer of phosphate group	RHEA	34755880

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/NULL	Proteobacteria	2	Human ; Human sputum; Human subgingival plaque; Human feces
Bacteria	Proteobacteria	3	Human ; Human sputum; Human subgingival plaque; Human feces

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

26332176

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50909868

PDB ID

Not Available

ChEBI ID

61254

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 alpha-D-glucosyl di-trans,octa-cis-undecaprenyl diphosphate (MMDBc0055707)

MOL for #<Metabolite:0x00007fa4e881d0a0>

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3D PDB for #<Metabolite:0x00007fa4e881d0a0>

SMILES for #<Metabolite:0x00007fa4e881d0a0>

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Structure for #<Metabolite:0x00007fa4e881d0a0>

3D Structure for #<Metabolite:0x00007fa4e881d0a0>