MiMeDB: Showing metabocard for UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine (MMDBc0030105)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:54:04 UTC

Update Date

2022-08-31 17:39:45 UTC

Metabolite ID

MMDBc0030105

Metabolite Identification

Common Name

UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine

Description

UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine is a member of the chemical class known as Peptides. These are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. It is a key component of peptidoglycan synthesis. The peptidoglycan synthesis pathway starts at the cytoplasm, where in six steps the peptidoglycan precursor a UDP-N-acetylmuramoyl-pentapeptide is synthesized. This precursor is then attached to the memberane acceptor all-trans-undecaprenyl phosphate, generating a N-acetylmuramoyl-pentapeptide-diphosphoundecaprenol, also known as lipid I. Another transferase then adds UDP-N-acetyl-alpha-D-glucosamine, yielding the complete monomeric unit a lipid , also known as lipid . This final lipid intermediate is transferred through the membrane. The peptidoglycan monomers are then polymerized on the outside surface by glycosyltransferases, which form the linear glycan chains, and transpeptidases, which catalyze the formation of peptide crosslinks.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209332D          

 96 98  0  0  0  0            999 V2000
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4355    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6150    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  1  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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  2  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
   18.7710    4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0901    5.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8971    5.5295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3096    4.8150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4656    3.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2861    3.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1301    4.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5915    4.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4770    5.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9807    3.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576    4.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -0.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2000    4.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4282   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2653    5.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9046   -0.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779    6.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618   -1.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7589    5.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  1  0  0  0
 16  2  1  1  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  4  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 13  1  1  0  0  0
 24 14  1  6  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 18  1  0  0  0  0
 35 21  1  0  0  0  0
 36 30  1  0  0  0  0
 37 17  1  0  0  0  0
 38 20  1  0  0  0  0
 39 22  1  0  0  0  0
 40 27  1  0  0  0  0
 42 20  1  0  0  0  0
 43 16  1  0  0  0  0
 43 34  2  0  0  0  0
 44 15  1  0  0  0  0
 44 35  2  0  0  0  0
 45 17  1  4  0  0  0
 45 32  2  0  0  0  0
 46 19  2  0  0  0  0
 27 46  1  6  0  0  0
 21 47  1  1  0  0  0
 47 25  2  0  0  0  0
 22 48  1  1  0  0  0
 48 33  2  0  0  0  0
 49 26  2  0  0  0  0
 49 41  1  0  0  0  0
 50 12  1  0  0  0  0
 36 50  1  6  0  0  0
 50 41  1  0  0  0  0
 51 13  1  0  0  0  0
 52 19  1  0  0  0  0
 25 53  1  4  0  0  0
 54 26  1  0  0  0  0
 28 55  1  1  0  0  0
 29 56  1  6  0  0  0
 30 57  1  1  0  0  0
 58 32  1  0  0  0  0
 33 59  1  4  0  0  0
 34 60  1  4  0  0  0
 35 61  1  4  0  0  0
 62 37  2  0  0  0  0
 63 37  1  0  0  0  0
 64 38  2  0  0  0  0
 65 38  1  0  0  0  0
 66 39  2  0  0  0  0
 67 39  1  0  0  0  0
 68 41  2  0  0  0  0
 73 14  1  0  0  0  0
 74 18  1  0  0  0  0
 31 74  1  1  0  0  0
 75 24  1  0  0  0  0
 75 36  1  0  0  0  0
 76 23  1  0  0  0  0
 76 40  1  0  0  0  0
 40 77  1  6  0  0  0
 79 69  1  0  0  0  0
 79 70  2  0  0  0  0
 79 73  1  0  0  0  0
 79 78  1  0  0  0  0
 80 71  1  0  0  0  0
 80 72  2  0  0  0  0
 80 77  1  0  0  0  0
 80 78  1  0  0  0  0
 15 81  1  6  0  0  0
 16 82  1  6  0  0  0
 83 17  1  0  0  0  0
 84 18  1  0  0  0  0
 85 20  1  0  0  0  0
 21 86  1  1  0  0  0
 22 87  1  1  0  0  0
 23 88  1  6  0  0  0
 24 89  1  1  0  0  0
 27 90  1  1  0  0  0
 28 91  1  6  0  0  0
 29 92  1  1  0  0  0
 30 93  1  6  0  0  0
 31 94  1  6  0  0  0
 36 95  1  1  0  0  0
 40 96  1  1  0  0  0
M  END


  Mrv0541 08131209332D          

 96 98  0  0  0  0            999 V2000
   10.0026  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4355    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6150    5.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  1  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   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  2  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
   18.7710    4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0901    5.3580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8971    5.5295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4315   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3096    4.8150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4656    3.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -10.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2861    3.8889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1301    4.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5915    4.4701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4770    5.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2327    6.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9807    3.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1624    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9874    2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6855    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7576    4.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.8875    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1868   -0.2195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2000    4.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4282   -1.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2653    5.3436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9046   -0.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3779    6.1707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618   -1.4570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7589    5.5069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15  1  1  1  0  0  0
 16  2  1  1  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  4  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 13  1  1  0  0  0
 24 14  1  6  0  0  0
 25 10  1  0  0  0  0
 26 11  1  0  0  0  0
 28 24  1  0  0  0  0
 29 23  1  0  0  0  0
 30 28  1  0  0  0  0
 31 27  1  0  0  0  0
 31 29  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 18  1  0  0  0  0
 35 21  1  0  0  0  0
 36 30  1  0  0  0  0
 37 17  1  0  0  0  0
 38 20  1  0  0  0  0
 39 22  1  0  0  0  0
 40 27  1  0  0  0  0
 42 20  1  0  0  0  0
 43 16  1  0  0  0  0
 43 34  2  0  0  0  0
 44 15  1  0  0  0  0
 44 35  2  0  0  0  0
 45 17  1  4  0  0  0
 45 32  2  0  0  0  0
 46 19  2  0  0  0  0
 27 46  1  6  0  0  0
 21 47  1  1  0  0  0
 47 25  2  0  0  0  0
 22 48  1  1  0  0  0
 48 33  2  0  0  0  0
 49 26  2  0  0  0  0
 49 41  1  0  0  0  0
 50 12  1  0  0  0  0
 36 50  1  6  0  0  0
 50 41  1  0  0  0  0
 51 13  1  0  0  0  0
 52 19  1  0  0  0  0
 25 53  1  4  0  0  0
 54 26  1  0  0  0  0
 28 55  1  1  0  0  0
 29 56  1  6  0  0  0
 30 57  1  1  0  0  0
 58 32  1  0  0  0  0
 33 59  1  4  0  0  0
 34 60  1  4  0  0  0
 35 61  1  4  0  0  0
 62 37  2  0  0  0  0
 63 37  1  0  0  0  0
 64 38  2  0  0  0  0
 65 38  1  0  0  0  0
 66 39  2  0  0  0  0
 67 39  1  0  0  0  0
 68 41  2  0  0  0  0
 73 14  1  0  0  0  0
 74 18  1  0  0  0  0
 31 74  1  1  0  0  0
 75 24  1  0  0  0  0
 75 36  1  0  0  0  0
 76 23  1  0  0  0  0
 76 40  1  0  0  0  0
 40 77  1  6  0  0  0
 79 69  1  0  0  0  0
 79 70  2  0  0  0  0
 79 73  1  0  0  0  0
 79 78  1  0  0  0  0
 80 71  1  0  0  0  0
 80 72  2  0  0  0  0
 80 77  1  0  0  0  0
 80 78  1  0  0  0  0
 15 81  1  6  0  0  0
 16 82  1  6  0  0  0
 83 17  1  0  0  0  0
 84 18  1  0  0  0  0
 85 20  1  0  0  0  0
 21 86  1  1  0  0  0
 22 87  1  1  0  0  0
 23 88  1  6  0  0  0
 24 89  1  1  0  0  0
 27 90  1  1  0  0  0
 28 91  1  6  0  0  0
 29 92  1  1  0  0  0
 30 93  1  6  0  0  0
 31 94  1  6  0  0  0
 36 95  1  1  0  0  0
 40 96  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030105

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(N)(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)C([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)O)C(O)=O)C(O)=N[C@]([H])(C)C(O)=NC([H])(C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17?,18?,20?,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1

> <INCHI_KEY>
IMWOXEZVYQDRDF-XEJSTGJBSA-N

> <FORMULA>
C41H65N9O28P2

> <MOLECULAR_WEIGHT>
1193.9458

> <EXACT_MASS>
1193.341425565

> <JCHEM_ACCEPTOR_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
108.7442028613159

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}hexanoic acid

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-2.787350435666667

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.8859941921044037

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.719789287362226

> <JCHEM_POLAR_SURFACE_AREA>
597.2600000000002

> <JCHEM_REFRACTIVITY>
256.7582000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   79  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   80  P   UNK     0       0.000   0.000   0.000  0.00  0.00           P+0
HETATM   81  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   17                                                            
CONECT    4   18                                                            
CONECT    5   19                                                            
CONECT    6    7    8                                                       
CONECT    7    6   20                                                       
CONECT    8    6   21                                                       
CONECT    9   10   22                                                       
CONECT   10    9   25                                                       
CONECT   11   12   26                                                       
CONECT   12   11   50                                                       
CONECT   13   23   51                                                       
CONECT   14   24   73                                                       
CONECT   15    1   32   44   81                                             
CONECT   16    2   33   43   82                                             
CONECT   17    3   37   45   83                                             
CONECT   18    4   34   74   84                                             
CONECT   19    5   46   52                                                  
CONECT   20    7   38   42   85                                             
CONECT   21    8   35   47   86                                             
CONECT   22    9   39   48   87                                             
CONECT   23   13   29   76   88                                             
CONECT   24   14   28   75   89                                             
CONECT   25   10   47   53                                                  
CONECT   26   11   49   54                                                  
CONECT   27   31   40   46   90                                             
CONECT   28   24   30   55   91                                             
CONECT   29   23   31   56   92                                             
CONECT   30   28   36   57   93                                             
CONECT   31   27   29   74   94                                             
CONECT   32   15   45   58                                                  
CONECT   33   16   48   59                                                  
CONECT   34   18   43   60                                                  
CONECT   35   21   44   61                                                  
CONECT   36   30   50   75   95                                             
CONECT   37   17   62   63                                                  
CONECT   38   20   64   65                                                  
CONECT   39   22   66   67                                                  
CONECT   40   27   76   77   96                                             
CONECT   41   49   50   68                                                  
CONECT   42   20                                                            
CONECT   43   16   34                                                       
CONECT   44   15   35                                                       
CONECT   45   17   32                                                       
CONECT   46   19   27                                                       
CONECT   47   21   25                                                       
CONECT   48   22   33                                                       
CONECT   49   26   41                                                       
CONECT   50   12   36   41                                                  
CONECT   51   13                                                            
CONECT   52   19                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   37                                                            
CONECT   63   37                                                            
CONECT   64   38                                                            
CONECT   65   38                                                            
CONECT   66   39                                                            
CONECT   67   39                                                            
CONECT   68   41                                                            
CONECT   69   79                                                            
CONECT   70   79                                                            
CONECT   71   80                                                            
CONECT   72   80                                                            
CONECT   73   14   79                                                       
CONECT   74   18   31                                                       
CONECT   75   24   36                                                       
CONECT   76   23   40                                                       
CONECT   77   40   80                                                       
CONECT   78   79   80                                                       
CONECT   79   69   70   73   78                                             
CONECT   80   71   72   77   78                                             
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   18                                                            
CONECT   85   20                                                            
CONECT   86   21                                                            
CONECT   87   22                                                            
CONECT   88   23                                                            
CONECT   89   24                                                            
CONECT   90   27                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   36                                                            
CONECT   96   40                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  196    0
END

Synonyms

Value

Source

(6S)-2-Amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}hexanoate

Generator

Molecular Formula

C₄₁H₆₅N₉O₂₈P₂

Average Mass

1193.9458

Monoisotopic Mass

1193.341425565

IUPAC Name

(6S)-2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxo-1,2-dihydropyrimidin-1-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}hexanoic acid

Traditional Name

(6S)-2-amino-6-{[(4R)-4-carboxy-4-{[(2S)-2-[(2-{[(2R,3R,4R,5S,6R)-2-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(4-hydroxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-5-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-4-yl]oxy}-1-hydroxypropylidene)amino]-1-hydroxypropylidene]amino}-1-hydroxybutylidene]amino}-6-{[(1R)-1-[(1-carboxyethyl)-C-hydroxycarbonimidoyl]ethyl]-C-hydroxycarbonimidoyl}hexanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(N)(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)C([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@]([H])(OP(O)(=O)OP(O)(=O)OC[C@@]2([H])O[C@@]([H])(N3C=CC(O)=NC3=O)[C@]([H])(O)[C@]2([H])O)[C@]1([H])N=C(C)O)C(O)=O)C(O)=N[C@]([H])(C)C(O)=NC([H])(C)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17?,18?,20?,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40-/m1/s1

InChI Key

IMWOXEZVYQDRDF-XEJSTGJBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleotide sugars. These are pyrimidine nucleotides bound to a saccharide derivative through the terminal phosphate group.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleotides

Sub Class

Pyrimidine nucleotide sugars

Direct Parent

Pyrimidine nucleotide sugars

Alternative Parents

Substituents

Pyrimidine nucleotide sugar
Pyrimidine ribonucleoside diphosphate
Alpha peptide
Pentose-5-phosphate
Pentose phosphate
N-acyl-alpha-hexosamine
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alanine or derivatives
N-glycosyl compound
Glycosyl compound
Organic pyrophosphate
Monosaccharide phosphate
Alpha-amino acid or derivatives
Alpha-amino acid
Tricarboxylic acid or derivatives
Hydroxypyrimidine
Monoalkyl phosphate
Pyrimidone
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Oxane
Organic phosphoric acid derivative
Monosaccharide
Hydropyrimidine
Heteroaromatic compound
Tetrahydrofuran
Amino acid
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	0.28 g/L	ALOGPS
logP	-0.4	ALOGPS
logP	-2.8	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	1.72	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	33	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	597.26 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	256.76 m³·mol⁻¹	ChemAxon
Polarizability	108.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1900000000-043379bbab21aa37c1d9	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-3900000100-3ff9ed2cfb53302e36f0	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-6901100000-2aa0283bd4d6a4d45af7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03dl-5901100100-fa405314e19a562bcd9c	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0233-4902001002-0af52ce7d9043bd0091d	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-5913002000-0006797b37c53638ca0c	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (retained)	2025-10-23	998.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	815.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	258.3
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	421.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	467.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	229.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	666.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1148.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (retained)	2025-10-23	426.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	190.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	585.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	216.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	65.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	914.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	655.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (void)	2025-10-23	112.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	543.2
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1028.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	873.8

Retention Indices

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

Microbial Pathways

Pathways

Name	SMPDB/PathBank	Species
DAP-type peptidoglycan biosynthesis		Escherichia coli Pseudomonas aeruginosa Escherichia coli SMS-3-5 Escherichia coli UTI89 Escherichia coli 55989 Escherichia coli SE11 Mycobacterium marinum M Pseudomonas aeruginosa PA7 Acinetobacter sp. ADP1 Actinobacillus succinogenes 130Z Escherichia coli CFT073 Myxococcus xanthus DK 1622 Ochrobactrum anthropi Bacillus subtilis Pseudomonas stutzeri Mycobacterium tuberculosis Klebsiella pneumoniae Bacillus cereus Pseudomonas fluorescens Pf-5 Streptomyces griseus subsp. griseus NBRC 13350 Mycobacterium tuberculosis CDC1551 Bacillus amyloliquefaciens Streptococcus pneumoniae Roseburia intestinalis L1-82 Clostridium saccharoperbutylacetonicum N1-4(HMT) Salmonella enterica Clostridium acetobutylicum ATCC 824 Helicobacter pylori Staphylococcus aureus Haemophilus influenzae Haemophilus influenzae Rd KW20 Clostridium perfringens Clostridium sporogenes Rhodospirillum rubrum ATCC 11170 Lactobacillus fermentum IFO 3956 Streptococcus pneumoniae TIGR4 Aromatoleum aromaticum EbN1 Saccharopolyspora erythraea NRRL 2338 Streptomyces avermitilis MA-4680 Shewanella denitrificans OS217 Acidaminococcus fermentans DSM 20731 Acidaminococcus intestini RyC-MR95 Acinetobacter baumannii Akkermansia muciniphila ATCC BAA-835 Alistipes finegoldii DSM 17242 Anaerococcus prevotii DSM 20548 Anaerostipes caccae Anaerostipes hadrus Arcobacter butzleri RM4018 Bacillus cereus AH187 (F4810/72) Bacillus halodurans C-125 Alkalihalobacillus pseudofirmus OF4 Bacillus timonensis 10403023 Bacteroides caccae Bacteroides cellulosilyticus Bacteroides eggerthii Bacteroides fragilis Bacteroides fragilis 638R Bacteroides fragilis YCH46 Bacteroides ovatus Bacteroides stercoris Bacteroides stercoris ATCC 43183 Bacteroides thetaiotaomicron Bacteroides thetaiotaomicron VPI-5482 Bacteroides vulgatus Bacteroides xylanisolvens XB1A Bifidobacterium Bifidum Bifidobacterium adolescentis Bifidobacterium adolescentis ATCC 15703 Bifidobacterium animalis subsp. lactis Bifidobacterium bifidum BGN4 Bifidobacterium bifidum PRL2010 Bifidobacterium longum Bifidobacterium longum DJO10A Bifidobacterium longum NCC2705 Bifidobacterium longum subsp. longum JDM301 Bifidobacterium mongoliense DSM 21395 Bifidobacterium thermophilum RBL67 Blautia hansenii DSM 20583 Blautia obeum A2-162 Blautia obeum ATCC 29174 Brevibacillus brevis NBRC 100599 Campylobacter fetus subsp. fetus 82-40 Campylobacter hominis ATCC BAA-381 Clostridium beijerinckii NCIMB 8052 Clostridium botulinum Clostridium perfringens ATCC 13124 Clostridium saccharolyticum Clostridium sticklandii Collinsella aerofaciens Coprococcus catus GD/7 Dorea formicigenerans ATCC 27755 Dysgonomonas gadei ATCC BAA-286 Eggerthella lenta DSM 2243 Enterococcus faecalis Enterococcus hirae ATCC 9790 Eubacterium eligens ATCC 27750 Eubacterium rectale ATCC 33656 Eubacterium siraeum 70/3 Fusobacterium nucleatum subsp. nucleatum ATCC 25586 Geobacter metallireducens Gordonibacter pamelaeae 7-10-1-b Haemophilus parainfluenzae T3T1 Limosilactobacillus fermentum Lactobacillus paracasei Lactobacillus reuteri Megamonas hypermegale Methanobrevibacter smithii Methanobrevibacter smithii ATCC 35061 Methylobacterium nodulans Ochrobactrum anthropi ATCC 49188 Ochrobactrum intermedium LMG 3301 Odoribacter splanchnicus DSM 20712 Parabacteroides distasonis Parabacteroides distasonis ATCC 8503 Parabacteroides goldsteinii dnLKV18 Porphyromonas asaccharolytica DSM 20707 Porphyromonas endodontalis ATCC 35406 Porphyromonas gingivalis ATCC 33277 Prevotella intermedia Prevotella ruminicola 23 Roseburia hominis A2-183 Ruminococcus bicirculans Ruminococcus champanellensis 18P13 = JCM 17042 Ruminococcus torques L2-14 Streptococcus salivarius lactobacillus crispatus lactobacillus jensenii lactobacillus vaginalis Buchnera aphidicola Pelobacter carbinolicus Spirochaeta thermophila Campylobacter concisus Campylobacter curvus Campylobacter lari Campylobacter rectus Campylobacter showae Thermus thermophilus Comamonas testosteroni Burkholderia cepacia Pseudomonas fluorescens Pseudomonas mendocina Pseudomonas putida Pseudomonas syringae Xanthomonas campestris Bradyrhizobium japonicum Mesorhizobium loti Sinorhizobium meliloti Methylococcus capsulatus Moraxella catarrhalis Neisseria flavescens Neisseria gonorrhoeae Neisseria mucosa Acidiphilium cryptum Chromobacterium violaceum Citrobacter koseri Proteus mirabilis Shigella boydii Shigella dysenteriae Shigella flexneri Shigella sonnei Aeromonas hydrophila Vibrio cholerae Vibrio vulnificus Bacteroides uniformis Campylobacter gracilis Fusobacterium gonidiaformans Fusobacterium periodonticum Fusobacterium ulcerans Syntrophomonas wolfei Desulfovibrio salexigens Desulfovibrio piger Acidithiobacillus ferrooxidans Cytophaga hutchinsonii Capnocytophaga ochracea Capnocytophaga sputigena Rhodopseudomonas palustris Chlorobium phaeobacteroides Leuconostoc mesenteroides Ruminococcus albus Staphylococcus epidermidis Deinococcus radiodurans Streptococcus gordonii Streptococcus oralis Streptococcus sanguinis Streptococcus mutans Streptococcus agalactiae Streptococcus pyogenes Streptococcus dysgalactiae Streptococcus equinus Streptococcus equi Streptococcus uberis Enterococcus gallinarum Lancefieldella rimae Bacillus licheniformis Priestia megaterium Bacillus mycoides Bacillus pumilus Bacillus thuringiensis Clostridium butyricum Moorella thermoacetica Clostridium kluyveri Clostridium novyi Weissella confusa Lactobacillus delbrueckii Lactobacillus helveticus Lactobacillus plantarum Lactobacillus gasseri Lactobacillus sakei Lactobacillus amylovorus Lactobacillus coryniformis Lactobacillus salivarius Listeria monocytogenes Actinomyces viscosus Bifidobacterium angulatum Cellulomonas flavigena Corynebacterium diphtheriae Corynebacterium glutamicum Mycobacterium avium Desulfobacterium autotrophicum Methanosphaera stadtmanae Thermotoga neapolitana Xylella fastidiosa Roseobacter denitrificans Bifidobacterium pseudocatenulatum Staphylococcus lugdunensis Acidothermus cellulolyticus Campylobacter upsaliensis Alistipes putredinis Neisseria subflava Staphylococcus saprophyticus Pelobacter propionicus Caldicellulosiruptor bescii Enterococcus avium Lactobacillus johnsonii Eubacterium brachy Helicobacter pullorum Thiobacillus denitrificans Helicobacter bilis Enterococcus casseliflavus Eubacterium eligens Eubacterium ramulus Eubacterium ventriosum Sulfurimonas denitrificans Veillonella atypica Veillonella dispar Stenotrophomonas maltophilia Leptotrichia buccalis Actinosynnema mirum Caldicellulosiruptor saccharolyticus Enterococcus cecorum Streptococcus cristatus Mitsuokella multacida Brachyspira pilosicoli Enterococcus durans Blautia hydrogenotrophica Acidimicrobium ferrooxidans Desulfotomaculum reducens Burkholderia vietnamiensis Holdemania filiformis Sodalis glossinidius Streptococcus peroris Enterobacter cancerogenus Alloprevotella tannerae Streptococcus constellatus Bifidobacterium gallicum Bacillus clausii Bacillus pseudofirmus Lactobacillus amylolyticus Methanobrevibacter ruminantium Clostridium methylpentosum Bacillus selenitireducens Achromobacter xylosoxidans Burkholderia multivorans Dorea longicatena Peptacetobacter hiranonis Burkholderia cenocepacia Actinomyces urogenitalis Methylibium petroleiphilum Pelotomaculum thermopropionicum Syntrophobacter fumaroxidans Citrobacter youngae Leuconostoc kimchii Collinsella stercoris Lactobacillus iners Streptococcus lutetiensis Burkholderia ambifaria Prevotella copri Ilyobacter polytropus Marvinbryantia formatexigens Anaerotruncus colihominis Alicycliphilus denitrificans Desulfovibrio magneticus Shewanella denitrificans Methylocella silvestris Bacteroides massiliensis Escherichia albertii Subdoligranulum variabile Dialister invisus Geobacter bemidjiensis Lactobacillus gastricus Lactobacillus antri Lactobacillus ultunensis Streptococcus pseudopneumoniae Bacteroides nordii Bacteroides plebeius Phocaeicola coprocola Bacteroides pyogenes Geobacter lovleyi Streptococcus gallolyticus Syntrophus aciditrophicus Bacteroides intestinalis Bacteroides salanitronis Coprococcus comes Actinomyces oris Bacteroides fluxus Bacteroides oleiciplenus Bacteroides faecis Agrobacterium tumefaciens Alistipes finegoldii Alistipes shahii Bacteroides helcogenes Bacteroides xylanisolvens Bifidobacterium animalis Bifidobacterium breve Bifidobacterium catenulatum Blautia hansenii Blautia obeum Campylobacter coli Campylobacter hominis Campylobacter jejuni Clostridium beijerinckii Dorea formicigenerans Dysgonomonas gadei Enterococcus faecium Enterococcus hirae Fusobacterium nucleatum Gemella sanguinis Haemophilus parainfluenzae Klebsiella variicola Lactobacillus rhamnosus Lactobacillus ruminis Lactococcus lactis Leuconostoc citreum Odoribacter splanchnicus Parabacteroides goldsteinii Porphyromonas asaccharolytica Prevotella ruminicola Streptococcus mitis Streptococcus parasanguinis Streptococcus suis Streptococcus thermophiles Veillonella parvula Gemella haemolysans Rothia dentocariosa Rothia mucilaginosa Granulicatella adiacens Actinomyces graevenitzii Barnesiella intestinihominis Achromobacter xylosoxidans A8 Acinetobacter baumannii SDF Acinetobacter baumannii ACICU Acinetobacter baumannii AB0057 Acinetobacter baumannii AB307-0294 Actinobacillus pleuropneumoniae serovar 5b str. L20 Actinobacillus pleuropneumoniae serovar 3 str. JL03 Actinobacillus pleuropneumoniae serovar 7 str. AP76 Aeromonas hydrophila subsp. hydrophila ATCC 7966 Agrobacterium tumefaciens str. C58 Arcanobacterium haemolyticum DSM 20595 Atopobium parvulum DSM 20469 Bacillus cereus ATCC 10987 Bacillus megaterium QM B1551 Bacillus thuringiensis serovar konkukian str. 97-27 Bacillus licheniformis ATCC 14580 Bacillus clausii KSM-K16 Bacillus amyloliquefaciens FZB42 Bacillus pumilus SAFR-032 Bacillus cereus B4264 Bacillus cereus AH820 Bacillus cereus G9842 Bacillus cereus Q1 Priestia megaterium DSM 319 Bacillus subtilis subsp. spizizenii str. W23 Bacillus amyloliquefaciens DSM 7 Bartonella quintana str. Toulouse Bifidobacterium animalis subsp. lactis AD011 Bradyrhizobium japonicum USDA 110 Buchnera aphidicola str. APS (Acyrthosiphon pisum) Buchnera aphidicola str. Sg (Schizaphis graminum) Buchnera aphidicola str. Bp (Baizongia pistaciae) Buchnera aphidicola str. 5A (Acyrthosiphon pisum) Campylobacter jejuni subsp. jejuni 81-176 Campylobacter jejuni subsp. doylei 269.97 Campylobacter curvus 525.92 Campylobacter concisus 13826 Campylobacter lari RM2100 Capnocytophaga ochracea DSM 7271 Chlamydia trachomatis D/UW-3/CX Chlamydia trachomatis A/HAR-13 Chlamydia trachomatis L2b/UCH-1/proctitis Citrobacter koseri ATCC BAA-895 Clostridium perfringens str. 13 Clostridium botulinum A str. Hall Clostridium botulinum B1 str. Okra Clostridium botulinum A2 str. Kyoto Clostridium botulinum Ba4 str. 657 Clostridium sticklandii DSM 519 Clostridium sp. SY8519 Clostridium perfringens SM101 Corynebacterium aurimucosum ATCC 700975 Corynebacterium kroppenstedtii DSM 44385 Cronobacter sakazakii ATCC BAA-894 Cryptobacterium curtum DSM 15641 Delftia acidovorans SPH-1 Dyadobacter fermentans DSM 18053 Enterobacter cloacae subsp. cloacae ATCC 13047 Escherichia coli APEC O1 Escherichia coli E24377A Escherichia coli O127:H6 str. E2348/69 Escherichia coli UMN026 Escherichia fergusonii ATCC 35469 Escherichia coli ED1a Escherichia coli IAI39 Finegoldia magna ATCC 29328 Haemophilus influenzae 86-028NP Haemophilus influenzae PittGG Helicobacter pylori J99 Helicobacter pylori G27 Helicobacter pylori P12 Klebsiella pneumoniae subsp. pneumoniae MGH 78578 Kocuria rhizophila DC2201 Kytococcus sedentarius DSM 20547 Lactobacillus plantarum WCFS1 Lactobacillus johnsonii NCC 533 Lactobacillus salivarius UCC118 Lactobacillus acidophilus NCFM Lactobacillus sakei subsp. sakei 23K Lactobacillus brevis ATCC 367 Lactobacillus casei ATCC 334 Lactobacillus reuteri DSM 20016 Lactobacillus helveticus DPC 4571 Lactobacillus amylovorus GRL 1112 Lactobacillus reuteri SD2112 Lactococcus lactis subsp. lactis Il1403 Lactococcus lactis subsp. cremoris SK11 Lactococcus lactis subsp. cremoris MG1363 Laribacter hongkongensis HLHK9 Leptotrichia buccalis C-1013-b Leuconostoc mesenteroides subsp. mesenteroides ATCC 8293 Lysinibacillus sphaericus C3-41 Mesorhizobium loti MAFF303099 Methanobrevibacter ruminantium M1 Methanosphaera stadtmanae DSM 3091 Methylobacterium radiotolerans JCM 2831 Methylobacterium populi BJ001 Micrococcus luteus NCTC 2665 Mobiluncus curtisii ATCC 43063 Mycobacterium avium subsp. paratuberculosis K-10 Mycobacterium avium 104 Neisseria gonorrhoeae FA 1090 Neisseria meningitidis MC58 Neisseria meningitidis Z2491 Neisseria meningitidis FAM18 Neisseria meningitidis 053442 Neisseria gonorrhoeae NCCP11945 Tropheryma whipplei str. Twist Escherichia coli 042 Acinetobacter calcoaceticus PHEA-2 Edwardsiella tarda FL6-60 Filifactor alocis ATCC 35896 Bifidobacterium animalis subsp. lactis CNCM I-2494 Pediococcus pentosaceus ATCC 25745 Porphyromonas gingivalis W83 Propionibacterium freudenreichii subsp. shermanii CIRM-BIA1 Proteus mirabilis HI4320 Pseudomonas putida KT2440 Pseudomonas fluorescens Pf0-1 Pseudomonas stutzeri A1501 Pseudomonas fluorescens SBW25 Pseudomonas putida GB-1 Rhizobium leguminosarum bv. viciae 3841 Rhizobium leguminosarum bv. trifolii WSM2304 Rhodococcus erythropolis PR4 Rothia mucilaginosa DY-18 Rothia dentocariosa ATCC 17931 Ruminococcus albus 7 Salmonella enterica subsp. enterica serovar Typhimurium str. LT2 Salmonella enterica subsp. enterica serovar Newport str. SL254 Salmonella enterica subsp. enterica serovar Heidelberg str. SL476 Salmonella enterica subsp. enterica serovar Agona str. SL483 Salmonella enterica subsp. enterica serovar Dublin str. CT02021853 Shigella sonnei Ss046 Shigella dysenteriae Sd197 Shigella flexneri 5 str. 8401 Spirosoma linguale DSM 74 Staphylococcus aureus subsp. aureus Mu50 Staphylococcus aureus subsp. aureus COL Staphylococcus aureus subsp. aureus MRSA252 Staphylococcus epidermidis RP62A Staphylococcus epidermidis ATCC 12228 Staphylococcus haemolyticus JCSC1435 Staphylococcus saprophyticus subsp. saprophyticus ATCC 15305 Staphylococcus aureus subsp. aureus NCTC 8325 Stenotrophomonas maltophilia K279a Stenotrophomonas maltophilia R551-3 Streptococcus agalactiae 2603V/R Streptococcus mutans UA159 Streptococcus agalactiae NEM316 Streptococcus pyogenes MGAS10394 Streptococcus thermophilus LMG 18311 Streptococcus pyogenes MGAS9429 Streptococcus pyogenes MGAS10270 Streptococcus pyogenes MGAS10750 Streptococcus pneumoniae D39 Streptococcus sanguinis SK36 Streptococcus gordonii str. Challis substr. CH1 Streptococcus pneumoniae Hungary19A-6 Streptococcus pyogenes NZ131 Streptococcus uberis 0140J Streptococcus pneumoniae JJA Streptococcus equi subsp. equi 4047 Streptococcus oralis Uo5 Vibrio parahaemolyticus RIMD 2210633 Wolinella succinogenes DSM 1740 Yersinia enterocolitica subsp. enterocolitica 8081 Yersinia pseudotuberculosis IP 31758 Aquifex aeolicus Bacteroides cellulosilyticus DSM 14838 Bacteroides eggerthii 1_2_48FAA Bacteroides fluxus YIT 12057 Bacteroides graminisolvens Bacteroides graminisolvens DSM 19988 = JCM 15093 Bacteroides intestinalis DSM 17393 Bacteroides nordii CL02T12C05 Bacteroides oleiciplenus YIT 12058 Bacteroides ovatus ATCC 8483 Bacteroides pyogenes DSM 20611 = JCM 6294 Bacteroides uniformis ATCC 8492 Bacteroides xylanisolvens SD CC 1b Bacteroides sp. 1_1_14 Bacteroides sp. 1_1_30 Bacteroides sp. 2_1_22 Bacteroides sp. 2_2_4 Bacteroides sp. D2 Bacteroides sp. D20 Bacteroides sp. D22 Barnesiella intestinihominis YIT 11860 Butyricimonas virosa Odoribacter laneus YIT 12061 Porphyromonas endodontalis Porphyromonas uenonis 60-3 Alloprevotella tannerae ATCC 51259 Paraprevotella clara YIT 11840 Paraprevotella xylaniphila YIT 11841 Prevotella bivia DSM 20514 Prevotella buccae ATCC 33574 Prevotella denticola Prevotella disiens FB035-09AN Prevotella loescheii DSM 19665 = JCM 12249 = ATCC 15930 Prevotella oralis ATCC 33269 Prevotella pallens ATCC 700821 Prevotella salivae DSM 15606 Prevotella shahii DSM 15611 = JCM 12083 Prevotella timonensis CRIS 5C-B1 Alistipes indistinctus YIT 12060 Alistipes putredinis DSM 17216 Parabacteroides johnsonii DSM 18315 Parabacteroides sp. D13 Tannerella forsythia Bacteroides coprophilus DSM 18228 = JCM 13818 Bacteroides dorei DSM 17855 Spirosoma linguale Chlorobium limicola Cetobacterium somerae ATCC BAA-474 Fusobacterium gonidiaformans 3-1-5R Fusobacterium nucleatum subsp. animalis 4_8 Fusobacterium nucleatum subsp. animalis 7_1 Fusobacterium nucleatum subsp. animalis D11 Fusobacterium nucleatum subsp. vincentii 4_1_13 Fusobacterium periodonticum 1_1_41FAA Thermodesulfovibrio yellowstonii Bartonella quintana Beijerinckia indica Bradyrhizobium elkanii Methylobacterium mesophilicum Methylobacterium mesophilicum SR1.6/6 Rhizobium etli Azorhizobium caulinodans Xanthobacter autotrophicus Rickettsia rickettsii Alcaligenes faecalis Burkholderia cepacia GG4 Lautropia mirabilis Lautropia mirabilis ATCC 51599 Parasutterella excrementihominis YIT 11859 Sutterella parvirubra Sutterella parvirubra YIT 11816 Laribacter hongkongensis Eikenella corrodens Eikenella corrodens ATCC 23834 Kingella oralis Kingella oralis ATCC 51147 Neisseria cinerea ATCC 14685 Neisseria elongata Neisseria elongata subsp. glycolytica ATCC 29315 Neisseria macacae Neisseria macacae ATCC 33926 Neisseria meningitidis Neisseria mucosa ATCC 25996 Neisseria subflava NJ9703 Nitrosospira multiformis Methyloversatilis universalis Methyloversatilis universalis FAM5 Desulfococcus oleovorans Bilophila wadsworthia 3_1_6 Desulfovibrio piger ATCC 29098 Arcobacter butzleri Campylobacter gracilis RM3268 Campylobacter hyointestinalis Campylobacter rectus RM3267 Campylobacter showae CSUNSWCD Campylobacter upsaliensis JV21 Helicobacter bilis ATCC 43879 Helicobacter pullorum MIT 98-5489 Aeromonas caviae Aeromonas media Aeromonas veronii Succinatimonas hippei Succinatimonas hippei YIT 12066 Succinivibrio dextrinosolvens Allochromatium vinosum Cedecea davisae Cedecea davisae DSM 4568 Citrobacter amalonaticus Citrobacter amalonaticus Y19 Citrobacter freundii Citrobacter youngae ATCC 29220 Enterobacter hormaechei Escherichia albertii TW07627 Klebsiella aerogenes Salmonella Salmonella enterica subsp. enterica serovar Typhimurium Trabulsiella guamensis Trabulsiella guamensis ATCC 49490 Tatumella ptyseos Tatumella ptyseos ATCC 33301 Edwardsiella tarda Edwardsiella tarda ATCC 23685 Hafnia alvei Hafnia alvei ATCC 51873 Morganella morganii Morganella morganii subsp. morganii KT Providencia alcalifaciens DSM 30120 Providencia rustigianii DSM 4541 Providencia stuartii ATCC 25827 Serratia marcescens subsp. marcescens Db11 Yersinia enterocolitica Yersinia pestis Yersinia pseudotuberculosis Plesiomonas shigelloides 302-73 Legionella pneumophila Actinobacillus pleuropneumoniae Aggregatibacter aphrophilus Haemophilus haemolyticus Haemophilus sputorum Acinetobacter pittii Acinetobacter haemolyticus Acinetobacter johnsonii Acinetobacter johnsonii SH046 Acinetobacter junii SH205 Francisella tularensis Grimontia hollisae CIP 101886 Vibrio fluvialis Vibrio fluvialis PG41 Vibrio parahaemolyticus Vibrio mimicus Chlamydia trachomatis Brachyspira pilosicoli B2904 Leptospira interrogans Borrelia recurrentis Treponema denticola Acetomicrobium hydrogeniformans Actinomyces graevenitzii C83 Actinomyces naeslundii Actinomyces naeslundii str. Howell 279 Actinomyces urogenitalis DSM 15434 Actinomyces viscosus C505 Mobiluncus curtisii Trueperella pyogenes Bifidobacterium stercoris JCM 15918 Bifidobacterium angulatum DSM 20098 = JCM 7096 Bifidobacterium boum Bifidobacterium catenulatum DSM 16992 = JCM 1194 = LMG 11043 Bifidobacterium gallicum DSM 20093 = LMG 11596 Bifidobacterium longum subsp. infantis CCUG 52486 Bifidobacterium mongoliense Bifidobacterium pseudocatenulatum DSM 20438 = JCM 1200 = LMG 10505 Bifidobacterium thermacidophilum Bifidobacterium thermophilum Scardovia inopinata F0304 Corynebacterium amycolatum Corynebacterium aurimucosum Corynebacterium durum Corynebacterium durum F0235 Corynebacterium tuberculostearicum Corynebacterium tuberculostearicum SK141 Gordonia terrae C-6 Rhodococcus erythropolis Brevibacterium casei Brevibacterium casei S18 Brevibacterium linens Microbacterium oleivorans Kocuria palustris PEL Rothia aeria F0474 Cellulosimicrobium cellulans Tropheryma whipplei Propionibacterium Streptomyces avermitilis Thermomonospora curvata Atopobium minutum 10063974 Lancefieldella rimae ATCC 49626 Olsenella profusa F0195 Collinsella intestinalis DSM 13280 Collinsella stercoris DSM 13279 Collinsella tanakaei YIT 12063 Cryptobacterium curtum Slackia exigua ATCC 700122 Slackia piriformis YIT 12062 Bacillus altitudinis Bacillus infantis NRRL B-14911 Bacillus firmus DS1 Lysinibacillus sphaericus Listeria grayi Listeria grayi DSM 20601 Listeria monocytogenes 10403S Aneurinibacillus aneurinilyticus Aneurinibacillus aneurinilyticus ATCC 12856 Paenibacillus lactis 154 Gemella haemolysans ATCC 10379 Exiguobacterium aurantiacum Abiotrophia defectiva Abiotrophia defectiva ATCC 49176 Granulicatella adiacens ATCC 49175 Granulicatella elegans Granulicatella elegans ATCC 700633 Enterococcus asini ATCC 700915 Enterococcus caccae ATCC BAA-1240 Enterococcus casseliflavus ATCC 12755 Enterococcus cecorum DSM 20682 = ATCC 43198 Enterococcus dispar ATCC 51266 Enterococcus phoeniculicola ATCC BAA-412 Lactobacillus paracasei subsp. paracasei 8700:2 Lactobacillus rhamnosus LMS2-1 Lactobacillus amylolyticus DSM 11664 Lactobacillus iners DSM 13335 Lactobacillus ultunensis DSM 16047 Lactobacillus hilgardii DSM 20176 = ATCC 8290 Lactobacillus ruminis ATCC 25644 Lactobacillus salivarius DSM 20555 = ATCC 11741 Lactobacillus antri DSM 16041 Lactobacillus coleohominis 101-4-CHN Lactobacillus gastricus PS3 Lactobacillus mucosae LM1 Lactobacillus vaginalis DSM 5837 = ATCC 49540 Lactobacillus reuteri CF48-3A Lactobacillus reuteri MM4-1A Lactobacillus coryniformis subsp. coryniformis CECT 5711 Pediococcus acidilactici DSM 20284 Pediococcus pentosaceus Leuconostoc lactis Leuconostoc mesenteroides subsp. cremoris ATCC 19254 Oenococcus oeni Weissella cibaria Weissella paramesenteroides Weissella paramesenteroides ATCC 33313 Lactococcus garvieae Streptococcus constellatus subsp. pharyngis SK1060 = CCUG 46377 Streptococcus australis ATCC 700641 Streptococcus equi subsp. zooepidemicus H70 Streptococcus equi subsp. zooepidemicus MGCS10565 Streptococcus equinus ATCC 9812 Streptococcus infantis ATCC 700779 Streptococcus lutetiensis 033 Streptococcus vestibularis F0396 Butyricicoccus pullicaecorum Butyricicoccus pullicaecorum 1.2 Clostridium butyricum E4 str. BoNT E BL5262 Clostridium celatum DSM 1785 Clostridium sartagoforme AAU1 Anaerofustis stercorihominis Anaerofustis stercorihominis DSM 17244 Eubacterium ramulus ATCC 29099 Eubacterium ventriosum ATCC 27560 [Eubacterium] cellulosolvens 6 Pseudoramibacter alactolyticus ATCC 23263 Anaerostipes caccae DSM 14662 Blautia hydrogenotrophica DSM 10507 Blautia wexlerae Coprococcus comes ATCC 27758 Dorea longicatena DSM 13814 Clostridium asparagiforme DSM 15981 [Clostridium] bolteae ATCC BAA-613 Clostridium citroniae WAL-17108 [Clostridium] hylemonae DSM 15053 [Clostridium] symbiosum WAL-14163 Lachnospira multipara [Ruminococcus] gnavus ATCC 29149 [Ruminococcus] lactaris ATCC 29176 [Ruminococcus] torques ATCC 27756 Oribacterium sinus F0268 Roseburia inulinivorans DSM 16841 Peptostreptococcus stomatis DSM 17678 Anaerotruncus colihominis DSM 17241 Flavonifractor plautii ATCC 29863 Pseudoflavonifractor capillosus ATCC 29799 Ruminococcus callidus ATCC 27760 Ruminococcus champanellensis Subdoligranulum variabile DSM 15176 [Clostridium] leptum DSM 753 [Eubacterium] siraeum DSM 15702 [Bacteroides] pectinophilus ATCC 43243 Mogibacterium timidum Mogibacterium timidum ATCC 33093 Eubacterium brachy ATCC 33089 Eubacterium saphenum ATCC 49989 Bulleidia extructa Bulleidia extructa W1219 Eggerthia catenaformis OT 569 = DSM 20559 [Clostridium] innocuum 2959 Clostridium spiroforme [Clostridium] spiroforme DSM 1552 Holdemania filiformis DSM 12042 Kandleria vitulina Kandleria vitulina DSM 20405 Solobacterium moorei F0204 Acidaminococcus intestini Phascolarctobacterium succinatutens YIT 12067 Mitsuokella multacida DSM 20544 Dialister invisus DSM 15470 Dialister succinatiphilus Dialister succinatiphilus YIT 11850 Megasphaera elsdenii Veillonella atypica ACS-049-V-Sch6 Veillonella dispar ATCC 17748 Anaerococcus hydrogenalis DSM 7454 Anaerococcus vaginalis ATCC 51170 Parvimonas micra ATCC 33270 Peptoniphilus harei ACS-146-V-Sch2b Peptoniphilus indolicus ATCC 29427 Streptomyces coelicolor A3(2) Borrelia burgdorferi B31 Borrelia burgdorferi ZS7 Bordetella pertussis Tohama I Bordetella parapertussis 12822 Ralstonia eutropha H16 Xanthomonas campestris pv. campestris str. ATCC 33913 Xanthomonas campestris pv. campestris str. B100 Xanthomonas campestris pv. campestris str. 8004 Vibrio cholerae M66-2 Vibrio cholerae O1 biovar El Tor str. N16961 Corynebacterium glutamicum ATCC 13032 Clostridioides difficile 630 Clostridioides difficile NAP08 Shewanella frigidimarina NCIMB 400 Bacillus cytotoxicus NVH 391-98 Bifidobacterium longum subsp. infantis Bifidobacterium longum subsp. longum Eggerthella sp. YY7918 Faecalitalea cylindroides T2-87 Lachnoclostridium phytofermentans ISDg Lactobacillus ruminis ATCC 27782 Leuconostoc citreum KM20 Streptococcus mitis B6 Streptococcus parasanguinis ATCC 15912 Streptococcus parasanguinis FW213 Streptococcus pasteurianus ATCC 43144 Streptococcus suis GZ1 Acidimicrobium ferrooxidans DSM 10331 Acidothermus cellulolyticus 11B Alicyclobacillus acidocaldarius subsp. acidocaldarius DSM 446 Alkaliphilus metalliredigens QYMF Alkaliphilus oremlandii OhILAs Amycolatopsis mediterranei U32 Anoxybacillus flavithermus WK1 Arthrobacter sp. FB24 Arthrobacter aurescens TC1 Arthrobacter chlorophenolicus A6 Bacillus selenitireducens MLS10 Beutenbergia cavernae DSM 12333 Bifidobacterium dentium Bd1 Butyrivibrio proteoclasticus B316 Caldicellulosiruptor bescii DSM 6725 Candidatus Desulforudis audaxviator MP104C Carboxydothermus hydrogenoformans Z-2901 Catenulispora acidiphila DSM 44928 Cellulomonas flavigena DSM 20109 Clavibacter michiganensis subsp. michiganensis NCPPB 382 Clostridium tetani E88 Clostridium novyi NT Clostridium thermocellum ATCC 27405 Clostridium kluyveri DSM 555 Clostridium kluyveri NBRC 12016 Clostridium cellulolyticum H10 Conexibacter woesei DSM 14684 Corynebacterium jeikeium K411 Corynebacterium glutamicum R Corynebacterium urealyticum DSM 7109 Corynebacterium resistens DSM 45100 Deinococcus radiodurans R1 Deinococcus geothermalis DSM 11300 Deinococcus proteolyticus MRP Desulfotomaculum reducens MI-1 Exiguobacterium sibiricum 255-15 Exiguobacterium sp. AT1b Frankia alni ACN14a Frankia sp. EuI1c Gardnerella vaginalis ATCC 14019 Geobacillus kaustophilus HTA426 Geobacillus thermodenitrificans NG80-2 Gordonia bronchialis DSM 43247 Intrasporangium calvum DSM 43043 Jonesia denitrificans DSM 20603 Kineococcus radiotolerans SRS30216 Kribbella flavida DSM 17836 Lactobacillus johnsonii FI9785 Lactobacillus crispatus ST1 Leuconostoc kimchii IMSNU 11154 Listeria innocua Clip11262 Listeria welshimeri serovar 6b str. SLCC5334 Macrococcus caseolyticus JCSC5402 Meiothermus ruber DSM 1279 Mycobacterium leprae TN Mycobacterium bovis AF2122/97 Mycobacterium ulcerans Agy99 Mycobacterium vanbaalenii PYR-1 Mycobacterium bovis BCG str. Pasteur 1173P2 Mycobacterium tuberculosis H37Ra Mycobacterium abscessus ATCC 19977 Mycobacterium leprae Br4923 Mycobacterium sp. Spyr1 Mycobacterium sp. JDM601 Mycobacterium canettii CIPT 140010059 Nakamurella multipartita DSM 44233 Natranaerobius thermophilus JW/NM-WN-LF Nocardia farcinica IFM 10152 Nocardioides sp. JS614 Corynebacterium diphtheriae NCTC 13129 Oceanobacillus iheyensis HTE831 Caldicellulosiruptor saccharolyticus DSM 8903 Dictyoglomus turgidum DSM 6724 Bacillus tusciae DSM 2912 Thermobaculum terrenum ATCC BAA-798 Oenococcus oeni PSU-1 Pelotomaculum thermopropionicum SI Pseudonocardia dioxanivorans CB1190 Renibacterium salmoninarum ATCC 33209 Rhodococcus opacus B4 Rhodococcus jostii RHA1 Rhodococcus equi 103S Rubrobacter xylanophilus DSM 9941 Saccharomonospora viridis DSM 43017 Salinispora tropica CNB-440 Sanguibacter keddieii DSM 10542 Slackia heliotrinireducens DSM 20476 Sphaerobacter thermophilus DSM 20745 Stackebrandtia nassauensis DSM 44728 Staphylococcus carnosus subsp. carnosus TM300 Streptococcus equi subsp. zooepidemicus Streptococcus suis BM407 Streptococcus gallolyticus UCN34 Streptomyces scabiei 87.22 Streptomyces violaceusniger Tu 4113 Streptosporangium roseum DSM 43021 Symbiobacterium thermophilum IAM 14863 Thermoanaerobacter sp. X514 Thermoanaerobacter pseudethanolicus ATCC 33223 Thermoanaerobacter italicus Ab9 Thermoanaerobacterium thermosaccharolyticum DSM 571 Thermobispora bispora DSM 43833 Thermomonospora curvata DSM 43183 Tsukamurella paurometabola DSM 20162 Xylanimonas cellulosilytica DSM 15894 Paraburkholderia graminis C4D1M Schaalia cardiffensis F0333 Schaalia odontolytica ATCC 17982 Schaalia turicensis ACS-279-V-Col4 Mycolicibacterium fortuitum subsp. fortuitum DSM 46621 = ATCC 6841 Rhodococcus hoagii ATCC 33707 Acidipropionibacterium acidipropionici ATCC 4875 Cutibacterium granulosum DSM 20700 Leuconostoc mesenteroides subsp. cremoris Anaerobutyricum hallii DSM 3353 Absiella dolichum DSM 3991 Holdemanella biformis DSM 3989 Bacteroides helcogenes P 36-108 Bacteroides salanitronis DSM 18170 Klebsiella aerogenes KCTC 2190 Treponema succinifaciens DSM 2489 Halanaerobium hydrogeniformans Acaryochloris marina MBIC11017 Acidiphilium cryptum JF-5 Acidiphilium multivorum AIU301 Acidithiobacillus ferrooxidans ATCC 23270 Acidobacterium capsulatum ATCC 51196 Acidovorax citrulli AAC00-1 Acidovorax sp. JS42 Acidovorax ebreus TPSY Aeromonas salmonicida subsp. salmonicida A449 Agrobacterium vitis S4 Agrobacterium radiobacter K84 Rhodoferax ferrireducens T118 Alcanivorax borkumensis SK2 Alicycliphilus denitrificans K601 Vibrio fischeri MJ11 Aliivibrio salmonicida LFI1238 Alkalilimnicola ehrlichii MLHE-1 Anabaena variabilis ATCC 29413 Anaeromyxobacter dehalogenans 2CP-C Anaeromyxobacter sp. Fw109-5 Anaeromyxobacter sp. K Anaeromyxobacter dehalogenans 2CP-1 Anaplasma marginale str. Florida Aquifex aeolicus VF5 Arcobacter nitrofigilis DSM 7299 Azorhizobium caulinodans ORS 571 Azotobacter vinelandii DJ Bartonella bacilliformis KC583

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

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

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria/Eubacteria	Proteobacteria	1	Human ; Human feces; Human feces; pleural fluid plaque; bal	Unknown

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23724482

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Keseler IM, Collado-Vides J, Santos-Zavaleta A, Peralta-Gil M, Gama-Castro S, Muniz-Rascado L, Bonavides-Martinez C, Paley S, Krummenacker M, Altman T, Kaipa P, Spaulding A, Pacheco J, Latendresse M, Fulcher C, Sarker M, Shearer AG, Mackie A, Paulsen I, Gunsalus RP, Karp PD: EcoCyc: a comprehensive database of Escherichia coli biology. Nucleic Acids Res. 2011 Jan;39(Database issue):D583-90. doi: 10.1093/nar/gkq1143. Epub 2010 Nov 21. [PubMed:21097882 ]
Kanehisa M, Goto S, Sato Y, Furumichi M, Tanabe M: KEGG for integration and interpretation of large-scale molecular data sets. Nucleic Acids Res. 2012 Jan;40(Database issue):D109-14. doi: 10.1093/nar/gkr988. Epub 2011 Nov 10. [PubMed:22080510 ]

Showing metabocard for UDP-N-Acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl-D-alanine (MMDBc0030105)

MOL for #<Metabolite:0x00007f9ac4376ae8>

3D MOL for #<Metabolite:0x00007f9ac4376ae8>

3D SDF for #<Metabolite:0x00007f9ac4376ae8>

3D-SDF for #<Metabolite:0x00007f9ac4376ae8>

PDB for #<Metabolite:0x00007f9ac4376ae8>

3D PDB for #<Metabolite:0x00007f9ac4376ae8>

SMILES for #<Metabolite:0x00007f9ac4376ae8>

INCHI for #<Metabolite:0x00007f9ac4376ae8>

Structure for #<Metabolite:0x00007f9ac4376ae8>

3D Structure for #<Metabolite:0x00007f9ac4376ae8>