NP-MRD: Showing NP-Card for Syringomycin (NP0333975)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 21:30:47 UTC

Updated at

2024-09-09 21:30:48 UTC

NP-MRD ID

NP0333975

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Syringomycin

Description

Production by a sugar cane isolate of Pseudomonas syringae pv. Syringae Syringomycin is a general name given to a class of lipodepsinonapeptide molecules which are secreted by the plant pathogen Pseudomonas syringae. Lipodepsinonapeptides comprise a closed ring of nine nonribosomally-synthesized amino acids bonded to a fatty acid hydrocarbon tail. A commonly-encountered pathovar (pv) of P. Syringae is P. Syringae pv syringae which secretes a number of closely-related forms of the molecule. Syringomycins are virulence determinants which means that their secretion is required for the manifestation of disease symptoms on a number of stone fruit crop plants.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252300032D          

 97 98  0  0  1  0            999 V2000
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  1  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
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.8579   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -2.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -2.3174    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
    7.1447    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 86  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 29  2  0  0  0  0
 16 29  1  0  0  0  0
 30 17  1  0  0  0  0
 32 18  1  0  0  0  0
 19 21  1  0  0  0  0
 33 19  1  0  0  0  0
 20 22  1  0  0  0  0
 34 20  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 59  1  0  0  0  0
 24 29  1  0  0  0  0
 35 24  1  0  0  0  0
 30 25  1  0  0  0  0
 25 39  1  0  0  0  0
 38 26  1  0  0  0  0
 26 54  1  0  0  0  0
 36 27  1  0  0  0  0
 27 69  1  0  0  0  0
 37 28  1  0  0  0  0
 28 85  1  0  0  0  0
 30 87  1  1  0  0  0
 30 70  1  0  0  0  0
 31 43  1  0  0  0  0
 31 61  1  0  0  0  0
 32 88  1  6  0  0  0
 32 44  1  0  0  0  0
 32 62  1  0  0  0  0
 33 89  1  6  0  0  0
 33 45  1  0  0  0  0
 33 63  1  1  0  0  0
 34 90  1  1  0  0  0
 34 46  1  0  0  0  0
 34 64  1  0  0  0  0
 35 91  1  6  0  0  0
 35 47  1  0  0  0  0
 35 65  1  1  0  0  0
 36 92  1  1  0  0  0
 36 48  1  0  0  0  0
 36 66  1  6  0  0  0
 37 93  1  1  0  0  0
 37 49  1  0  0  0  0
 37 60  1  0  0  0  0
 38 94  1  6  0  0  0
 38 40  1  0  0  0  0
 38 71  1  0  0  0  0
 39 60  2  0  0  0  0
 39 72  1  0  0  0  0
 40 95  1  6  0  0  0
 40 52  1  0  0  0  0
 40 67  1  1  0  0  0
 41 96  1  6  0  0  0
 41 42  1  0  0  0  0
 41 50  1  0  0  0  0
 41 68  1  0  0  0  0
 42 97  1  6  0  0  0
 42 51  1  0  0  0  0
 42 73  1  0  0  0  0
 43 68  2  0  0  0  0
 43 74  1  0  0  0  0
 44 65  2  0  0  0  0
 44 75  1  0  0  0  0
 45 62  2  0  0  0  0
 45 76  1  0  0  0  0
 46 63  2  0  0  0  0
 46 77  1  0  0  0  0
 47 61  2  0  0  0  0
 47 78  1  0  0  0  0
 48 64  2  0  0  0  0
 48 79  1  0  0  0  0
 49 66  2  0  0  0  0
 49 80  1  0  0  0  0
 50 67  2  0  0  0  0
 50 81  1  0  0  0  0
 51 82  2  0  0  0  0
 51 83  1  0  0  0  0
 52 84  2  0  0  0  0
 52 85  1  0  0  0  0
 53 57  2  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
M  END


  Mrv2104 05252300032D          

 97 98  0  0  1  0            999 V2000
   -9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    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
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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
    9.2881    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  1  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
   -0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
    2.8579   -3.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 N   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
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8218   -2.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -2.3174    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
    7.1447    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 86  1  0  0  0  0
  4 31  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 29  2  0  0  0  0
 16 29  1  0  0  0  0
 30 17  1  0  0  0  0
 32 18  1  0  0  0  0
 19 21  1  0  0  0  0
 33 19  1  0  0  0  0
 20 22  1  0  0  0  0
 34 20  1  0  0  0  0
 21 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 59  1  0  0  0  0
 24 29  1  0  0  0  0
 35 24  1  0  0  0  0
 30 25  1  0  0  0  0
 25 39  1  0  0  0  0
 38 26  1  0  0  0  0
 26 54  1  0  0  0  0
 36 27  1  0  0  0  0
 27 69  1  0  0  0  0
 37 28  1  0  0  0  0
 28 85  1  0  0  0  0
 30 87  1  1  0  0  0
 30 70  1  0  0  0  0
 31 43  1  0  0  0  0
 31 61  1  0  0  0  0
 32 88  1  6  0  0  0
 32 44  1  0  0  0  0
 32 62  1  0  0  0  0
 33 89  1  6  0  0  0
 33 45  1  0  0  0  0
 33 63  1  1  0  0  0
 34 90  1  1  0  0  0
 34 46  1  0  0  0  0
 34 64  1  0  0  0  0
 35 91  1  6  0  0  0
 35 47  1  0  0  0  0
 35 65  1  1  0  0  0
 36 92  1  1  0  0  0
 36 48  1  0  0  0  0
 36 66  1  6  0  0  0
 37 93  1  1  0  0  0
 37 49  1  0  0  0  0
 37 60  1  0  0  0  0
 38 94  1  6  0  0  0
 38 40  1  0  0  0  0
 38 71  1  0  0  0  0
 39 60  2  0  0  0  0
 39 72  1  0  0  0  0
 40 95  1  6  0  0  0
 40 52  1  0  0  0  0
 40 67  1  1  0  0  0
 41 96  1  6  0  0  0
 41 42  1  0  0  0  0
 41 50  1  0  0  0  0
 41 68  1  0  0  0  0
 42 97  1  6  0  0  0
 42 51  1  0  0  0  0
 42 73  1  0  0  0  0
 43 68  2  0  0  0  0
 43 74  1  0  0  0  0
 44 65  2  0  0  0  0
 44 75  1  0  0  0  0
 45 62  2  0  0  0  0
 45 76  1  0  0  0  0
 46 63  2  0  0  0  0
 46 77  1  0  0  0  0
 47 61  2  0  0  0  0
 47 78  1  0  0  0  0
 48 64  2  0  0  0  0
 48 79  1  0  0  0  0
 49 66  2  0  0  0  0
 49 80  1  0  0  0  0
 50 67  2  0  0  0  0
 50 81  1  0  0  0  0
 51 82  2  0  0  0  0
 51 83  1  0  0  0  0
 52 84  2  0  0  0  0
 52 85  1  0  0  0  0
 53 57  2  0  0  0  0
 53 58  1  0  0  0  0
 53 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333975

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C)=C1/N=C(O)\[C@]([H])(CC2=CC=CC=C2)\N=C(O)/[C@]([H])(CCCNC(N)=N)\N=C(O)\[C@]([H])(CCN)\N=C(O)\[C@@]([H])(CCN)\N=C(O)\[C@@]([H])(CO)\N=C(O)/[C@]([H])(COC(=O)[C@@]([H])(\N=C(O)\[C@@]([H])(/N=C/1\O)[C@]([H])(O)C(O)=O)[C@]([H])(O)CCl)\N=C(/O)C[C@@]([H])(O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4+/t30-,32-,33-,34+,35-,36+,37-,38+,40-,41-,42-/m0/s1

> <INCHI_KEY>
ZQVJBRJGDVZANE-UYFKPPDASA-N

> <FORMULA>
C53H85ClN14O17

> <MOLECULAR_WEIGHT>
1225.79

> <EXACT_MASS>
1224.590565

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
124.94216176661298

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S,4Z,6S,7Z,9E,10E,12S,13E,15S,16Z,18S,19Z,21R,22Z,24R,25E,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(Z)-[(3S)-1,3-dihydroxydodecylidene]amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid

> <JCHEM_LOGP>
-0.43052063256853096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
2.7483801608309237

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2886405505791574

> <JCHEM_PKA_STRONGEST_BASIC>
11.905992713017817

> <JCHEM_POLAR_SURFACE_AREA>
551.7700000000003

> <JCHEM_REFRACTIVITY>
318.3634999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(S)-[(3S,4Z,6S,7Z,9E,10E,12S,13E,15S,16Z,18S,19Z,21R,22Z,24R,25E,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(Z)-[(3S)-1,3-dihydroxydodecylidene]amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0     -17.338  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.670  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.337   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.005   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   1.540   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       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   54 Cl   UNK     0       5.335  -6.160   0.000  0.00  0.00          Cl+0
HETATM   55  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       5.335   6.160   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      16.004   9.240   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      18.672   9.240   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      17.338   6.930   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      13.337  -3.080   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       9.336   2.310   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       5.335   1.540   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      16.004   0.000   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       9.336  -2.310   0.000  0.00  0.00           N+0
HETATM   69  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      17.338   2.310   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      16.004  -3.080   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      10.867  -5.551   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       1.762  -4.326   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   86  H   UNK     0      13.337   0.000   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.335  -1.540   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      16.004   3.080   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      12.003   0.770   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.002   3.080   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      13.337  -1.540   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.667   0.000   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.000  -1.540   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.001  -5.390   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       6.668  -3.850   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.336  -3.850   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2   86   31                                                  
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   13                                                       
CONECT   10   11   12                                                       
CONECT   11   10   15                                                       
CONECT   12   10   16                                                       
CONECT   13    9   17                                                       
CONECT   14   18   23                                                       
CONECT   15   11   29                                                       
CONECT   16   12   29                                                       
CONECT   17   13   30                                                       
CONECT   18   14   32                                                       
CONECT   19   21   33                                                       
CONECT   20   22   34                                                       
CONECT   21   19   55                                                       
CONECT   22   20   56                                                       
CONECT   23   14   59                                                       
CONECT   24   29   35                                                       
CONECT   25   30   39                                                       
CONECT   26   38   54                                                       
CONECT   27   36   69                                                       
CONECT   28   37   85                                                       
CONECT   29   15   16   24                                                  
CONECT   30   17   25   87   70                                             
CONECT   31    4   43   61                                                  
CONECT   32   18   88   44   62                                             
CONECT   33   19   89   45   63                                             
CONECT   34   20   90   46   64                                             
CONECT   35   24   91   47   65                                             
CONECT   36   27   92   48   66                                             
CONECT   37   28   93   49   60                                             
CONECT   38   26   94   40   71                                             
CONECT   39   25   60   72                                                  
CONECT   40   38   95   52   67                                             
CONECT   41   96   42   50   68                                             
CONECT   42   41   97   51   73                                             
CONECT   43   31   68   74                                                  
CONECT   44   32   65   75                                                  
CONECT   45   33   62   76                                                  
CONECT   46   34   63   77                                                  
CONECT   47   35   61   78                                                  
CONECT   48   36   64   79                                                  
CONECT   49   37   66   80                                                  
CONECT   50   41   67   81                                                  
CONECT   51   42   82   83                                                  
CONECT   52   40   84   85                                                  
CONECT   53   57   58   59                                                  
CONECT   54   26                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   53                                                            
CONECT   58   53                                                            
CONECT   59   23   53                                                       
CONECT   60   37   39                                                       
CONECT   61   31   47                                                       
CONECT   62   32   45                                                       
CONECT   63   33   46                                                       
CONECT   64   34   48                                                       
CONECT   65   35   44                                                       
CONECT   66   36   49                                                       
CONECT   67   40   50                                                       
CONECT   68   41   43                                                       
CONECT   69   27                                                            
CONECT   70   30                                                            
CONECT   71   38                                                            
CONECT   72   39                                                            
CONECT   73   42                                                            
CONECT   74   43                                                            
CONECT   75   44                                                            
CONECT   76   45                                                            
CONECT   77   46                                                            
CONECT   78   47                                                            
CONECT   79   48                                                            
CONECT   80   49                                                            
CONECT   81   50                                                            
CONECT   82   51                                                            
CONECT   83   51                                                            
CONECT   84   52                                                            
CONECT   85   28   52                                                       
CONECT   86    4                                                            
CONECT   87   30                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   40                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₈₅ClN₁₄O₁₇

Average Mass

1225.7900 Da

Monoisotopic Mass

1224.59056 Da

IUPAC Name

(2S)-2-[(3S,4Z,6S,7Z,9E,10E,12S,13E,15S,16Z,18S,19Z,21R,22Z,24R,25E,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(Z)-[(3S)-1,3-dihydroxydodecylidene]amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl]-2-hydroxyacetic acid

Traditional Name

(S)-[(3S,4Z,6S,7Z,9E,10E,12S,13E,15S,16Z,18S,19Z,21R,22Z,24R,25E,27S)-18,21-bis(2-aminoethyl)-12-benzyl-15-(3-carbamimidamidopropyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[(Z)-[(3S)-1,3-dihydroxydodecylidene]amino]-9-ethylidene-5,8,11,14,17,20,23,26-octahydroxy-24-(hydroxymethyl)-2-oxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosa-4,7,10,13,16,19,22,25-octaen-6-yl](hydroxy)acetic acid

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C1/N=C(O)\[C@]([H])(CC2=CC=CC=C2)\N=C(O)/[C@]([H])(CCCNC(N)=N)\N=C(O)\[C@]([H])(CCN)\N=C(O)\[C@@]([H])(CCN)\N=C(O)\[C@@]([H])(CO)\N=C(O)/[C@]([H])(COC(=O)[C@@]([H])(\N=C(O)\[C@@]([H])(/N=C/1\O)[C@]([H])(O)C(O)=O)[C@]([H])(O)CCl)\N=C(/O)C[C@@]([H])(O)CCCCCCCCC

InChI Identifier

InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4+/t30-,32-,33-,34+,35-,36+,37-,38+,40-,41-,42-/m0/s1

InChI Key

ZQVJBRJGDVZANE-UYFKPPDASA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Hydroxy acid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha-hydroxy acid
Cyclic carboximidic acid
Amino acid
Secondary alcohol
Lactone
Halohydrin
Guanidine
Chlorohydrin
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
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
Organochloride
Organohalogen compound
Primary aliphatic amine
Imine
Carbonyl group
Amine
Alkyl halide
Alkyl chloride
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.43	ChemAxon
pKa (Strongest Acidic)	2.29	ChemAxon
pKa (Strongest Basic)	11.91	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	551.77 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	318.36 m³·mol⁻¹	ChemAxon
Polarizability	124.94 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB 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

Syringomycin E

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maguvu TE, Frias RJ, Hernandez-Rosas AI, Shipley E, Dardani G, Nouri MT, Yaghmour MA, Trouillas FP: Pathogenicity, phylogenomic, and comparative genomic study of Pseudomonas syringae sensu lato affecting sweet cherry in California. Microbiol Spectr. 2024 Oct 3;12(10):e0132424. doi: 10.1128/spectrum.01324-24. Epub 2024 Sep 3. [PubMed:39225473 ]
Sarkar R, Adhikary K, Banerjee A, Ganguly K, Sarkar R, Mohanty S, Dhua R, Bhattacharya K, Ahuja D, Pal S, Maiti R: Novel targets and improved immunotherapeutic techniques with an emphasis on antimycosal drug resistance for the treatment and management of mycosis. Heliyon. 2024 Aug 6;10(16):e35835. doi: 10.1016/j.heliyon.2024.e35835. eCollection 2024 Aug 30. [PubMed:39224344 ]
Vadillo-Dieguez A, Zeng Z, Mansfield JW, Grinberg NF, Lynn SC, Gregg A, Connell J, Harrison RJ, Jackson RW, Hulin MT: Genetic dissection of the tissue-specific roles of type III effectors and phytotoxins in the pathogenicity of Pseudomonas syringae pv. syringae to cherry. Mol Plant Pathol. 2024 Apr;25(4):e13451. doi: 10.1111/mpp.13451. [PubMed:38590135 ]
Swiatczak J, Kalwasinska A, Brzezinska MS: Plant growth-promoting rhizobacteria: Peribacillus frigoritolerans 2RO30 and Pseudomonas sivasensis 2RO45 for their effect on canola growth under controlled as well as natural conditions. Front Plant Sci. 2024 Jan 8;14:1233237. doi: 10.3389/fpls.2023.1233237. eCollection 2023. [PubMed:38259930 ]
Tomita S, Kuroda K, Narihiro T: A small step to discover candidate biological control agents from preexisting bioresources by using novel nonribosomal peptide synthetases hidden in activated sludge metagenomes. PLoS One. 2023 Nov 27;18(11):e0294843. doi: 10.1371/journal.pone.0294843. eCollection 2023. [PubMed:38011171 ]
Lee S, Cheon W, Kwon HT, Lee Y, Kim J, Balaraju K, Jeon Y: Identification and Characterization of Pseudomonas syringae pv. syringae, a Causative Bacterium of Apple Canker in Korea. Plant Pathol J. 2023 Feb;39(1):88-107. doi: 10.5423/PPJ.OA.08.2022.0121. Epub 2023 Feb 1. [PubMed:36760052 ]
Novoderezhkin VI, Rokitskaya TI, Kotova EA, Antonenko YN: Synchronization of opening and closing of two gramicidin A channels pulled together by a linker: possible relevance to channel clustering. Phys Chem Chem Phys. 2023 Feb 1;25(5):3752-3757. doi: 10.1039/d2cp04884a. [PubMed:36644888 ]
Tarakanov RI, Ignatov AN, Dzhalilov FS: Genetic and phenotypical diversity of Pseudomonas syringae population in the Russian Federation. Braz J Biol. 2022 Oct 21;84:e264224. doi: 10.1590/1519-6984.264224. eCollection 2022. [PubMed:36287527 ]
Bricout A, Morris CE, Chandeysson C, Duban M, Boistel C, Chataigne G, Lecouturier D, Jacques P, Leclere V, Rochex A: The Diversity of Lipopeptides in the Pseudomonas syringae Complex Parallels Phylogeny and Sheds Light on Structural Diversification during Evolutionary History. Microbiol Spectr. 2022 Dec 21;10(6):e0145622. doi: 10.1128/spectrum.01456-22. Epub 2022 Oct 26. [PubMed:36287007 ]
Ivanovic M, Prokic A, Gasic K, Menkovic J, Kuzmanovic N, Zlatkovic N, Obradovic A: Characterization of Pseudomonas syringae Strains Associated with Shoot Blight of Raspberry and Blackberry in Serbia. Plant Dis. 2023 Mar;107(3):826-833. doi: 10.1094/PDIS-06-22-1425-RE. Epub 2023 Mar 7. [PubMed:35952382 ]

Showing NP-Card for Syringomycin (NP0333975)

MOL for NP0333975 (Syringomycin)

3D MOL for NP0333975 (Syringomycin)

3D SDF for NP0333975 (Syringomycin)

3D-SDF for NP0333975 (Syringomycin)

PDB for NP0333975 (Syringomycin)

3D PDB for NP0333975 (Syringomycin)

SMILES for NP0333975 (Syringomycin)

INCHI for NP0333975 (Syringomycin)

Structure for NP0333975 (Syringomycin)

3D Structure for NP0333975 (Syringomycin)