NP-MRD: Showing NP-Card for Chrysobactin (NP0017262)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 02:01:20 UTC

Updated at

2021-07-15 17:25:00 UTC

NP-MRD ID

NP0017262

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chrysobactin

Provided By

NPAtlas

Description

Chrysobactin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Chrysobactin is found in Dickeya chrysanthemi, Erwinia and Pseudomonas luteola. Chrysobactin was first documented in 1989 (PMID: 2914949). Based on a literature review a small amount of articles have been published on Chrysobactin (PMID: 18803373) (PMID: 12231882) (PMID: 1392469) (PMID: 1787788).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104223D          

 49 49  0  0  0  0            999 V2000
   -2.1968   -4.3623    0.9858 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0587   -3.8072    1.6625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6113   -2.5409    0.8993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7755   -1.6178    0.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6145   -0.3053    0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5060    0.5671    0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8032    0.0104    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.4947   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.4309   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.0584   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.1560    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -1.6965    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -2.1539   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -2.0773   -1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -2.5464   -3.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.5227   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -1.5123   -3.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.9583    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.5577   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    2.7109    0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    4.0668   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244    4.2272   -1.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1215    3.8595   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    5.0060    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    4.5264    2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    6.3536    0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.1088    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -5.3957    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -4.5282    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -3.5237    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.8210   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.1372    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.3673    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -2.1270    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    0.2469    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.4837   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    0.6132    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.0566    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.8057    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -1.7676    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -2.5759   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -2.9391   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.2305   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    2.2675    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    4.4430   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    3.5915   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    5.2956   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    4.1193   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    6.7298   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 10  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  1  0  0  0
  7 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  6  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.1968   -4.3623    0.9858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -3.8072    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -2.5409    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -1.6178    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.3053    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    0.5671    0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8032    0.0104    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.4947   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.4309   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.0584   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.1560    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -1.6965    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -2.1539   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -2.0773   -1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -2.5464   -3.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.5227   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -1.5123   -3.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.9583    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.5577   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    2.7109    0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    4.0668   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244    4.2272   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    3.8595   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    5.0060    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    4.5264    2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    6.3536    0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.1088    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -5.3957    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -4.5282    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -3.5237    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.8210   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.1372    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.3673    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -2.1270    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    0.2469    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.4837   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    0.6132    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.0566    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.8057    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -1.7676    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -2.5759   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -2.9391   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.2305   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    2.2675    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    4.4430   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    3.5915   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    5.2956   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    4.1193   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    6.7298   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  6
 22 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
M  END


  Mrv1652306242104223D          

 49 49  0  0  0  0            999 V2000
   -2.1968   -4.3623    0.9858 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0587   -3.8072    1.6625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6113   -2.5409    0.8993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7755   -1.6178    0.9291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6145   -0.3053    0.2394 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5060    0.5671    0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8032    0.0104    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.4947   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.4309   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.0584   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.1560    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -1.6965    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -2.1539   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -2.0773   -1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -2.5464   -3.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.5227   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -1.5123   -3.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.9583    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.5577   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    2.7109    0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    4.0668   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244    4.2272   -1.3374 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1215    3.8595   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    5.0060    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    4.5264    2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    6.3536    0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.1088    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -5.3957    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -4.5282    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -3.5237    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.8210   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.1372    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.3673    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -2.1270    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    0.2469    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.4837   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    0.6132    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.0566    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.8057    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -1.7676    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -2.5759   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -2.9391   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.2305   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    2.2675    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    4.4430   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    3.5915   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    5.2956   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    4.1193   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    6.7298   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 16 10  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 37  1  1  0  0  0
  7 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  6  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017262

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C1=C([H])C([H])=C([H])C(O[H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/t10-,11+/m1/s1

> <INCHI_KEY>
NNTXFOAPABMVEG-MNOVXSKESA-N

> <FORMULA>
C16H23N3O7

> <MOLECULAR_WEIGHT>
369.374

> <EXACT_MASS>
369.153600093

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70189214678919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-2.843174491800064

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.29618036211801

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.95142063868102

> <JCHEM_PKA_STRONGEST_BASIC>
10.199455915674855

> <JCHEM_POLAR_SURFACE_AREA>
182.20999999999998

> <JCHEM_REFRACTIVITY>
90.72669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chrysobactin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -2.1968   -4.3623    0.9858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -3.8072    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -2.5409    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -1.6178    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.3053    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    0.5671    0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8032    0.0104    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.4947   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.4309   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.0584   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.1560    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -1.6965    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -2.1539   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -2.0773   -1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -2.5464   -3.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.5227   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -1.5123   -3.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.9583    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.5577   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    2.7109    0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    4.0668   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244    4.2272   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    3.8595   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    5.0060    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    4.5264    2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    6.3536    0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.1088    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -5.3957    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -4.5282    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -3.5237    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.8210   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.1372    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.3673    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -2.1270    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    0.2469    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.4837   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    0.6132    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.0566    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.8057    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -1.7676    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -2.5759   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -2.9391   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.2305   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    2.2675    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    4.4430   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    3.5915   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    5.2956   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    4.1193   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    6.7298   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  6
 22 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0      -2.197  -4.362   0.986  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.059  -3.807   1.663  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.611  -2.541   0.899  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.776  -1.618   0.929  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.615  -0.305   0.239  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.506   0.567   0.771  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.803   0.010   0.677  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.361  -0.495  -0.560  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.641  -0.431  -1.605  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.685  -1.058  -0.637  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.510  -1.156   0.455  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.786  -1.696   0.390  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.244  -2.154  -0.818  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.459  -2.077  -1.929  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.949  -2.546  -3.129  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.159  -1.523  -1.847  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.492  -1.512  -3.038  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.598   1.958   0.292  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.440   2.558  -0.157  0.00  0.00           O+0
HETATM   20  N   UNK     0      -1.793   2.711   0.290  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.861   4.067  -0.182  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.824   4.227  -1.337  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.122   3.860  -0.986  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.281   5.006   0.906  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.511   4.526   2.042  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.422   6.354   0.712  0.00  0.00           O+0
HETATM   27  H   UNK     0      -3.055  -4.109   1.510  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.081  -5.396   0.958  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.221  -4.528   1.707  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.306  -3.524   2.698  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.263  -2.821  -0.097  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.250  -2.137   1.497  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.944  -1.367   2.024  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.736  -2.127   0.650  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.601   0.247   0.331  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.506  -0.484  -0.848  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.733   0.613   1.894  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.430  -0.057   1.508  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.180  -0.806   1.418  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.422  -1.768   1.251  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.253  -2.576  -0.843  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.870  -2.939  -3.186  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.635  -1.230  -3.361  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.659   2.268   0.644  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.879   4.443  -0.539  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.506   3.591  -2.167  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.871   5.296  -1.630  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.343   4.119  -0.057  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.692   6.730  -0.191  0.00  0.00           H+0
CONECT    1    2   27   28                                                  
CONECT    2    1    3   29   30                                             
CONECT    3    2    4   31   32                                             
CONECT    4    3    5   33   34                                             
CONECT    5    4    6   35   36                                             
CONECT    6    5    7   18   37                                             
CONECT    7    6    8   38                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14   41                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   42                                                       
CONECT   16   14   17   10                                                  
CONECT   17   16   43                                                       
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   44                                                  
CONECT   21   20   22   24   45                                             
CONECT   22   21   23   46   47                                             
CONECT   23   22   48                                                       
CONECT   24   21   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   49                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    7                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   22                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   26                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

RDKit          3D

49 49  0  0  0  0  0  0  0  0999 V2000
   -2.1968   -4.3623    0.9858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587   -3.8072    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6113   -2.5409    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -1.6178    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6145   -0.3053    0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    0.5671    0.7712 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8032    0.0104    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -0.4947   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413   -0.4309   -1.6048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854   -1.0584   -0.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105   -1.1560    0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857   -1.6965    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -2.1539   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -2.0773   -1.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493   -2.5464   -3.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1589   -1.5227   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -1.5123   -3.0382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5983    1.9583    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398    2.5577   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    2.7109    0.2898 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    4.0668   -0.1823 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8244    4.2272   -1.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    3.8595   -0.9856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810    5.0060    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5111    4.5264    2.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    6.3536    0.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0552   -4.1088    1.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -5.3957    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2208   -4.5282    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059   -3.5237    2.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2628   -2.8210   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -2.1372    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9436   -1.3673    2.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7357   -2.1270    0.6495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    0.2469    0.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -0.4837   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7325    0.6132    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -0.0566    1.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -0.8057    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4221   -1.7676    1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -2.5759   -0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8704   -2.9391   -3.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -1.2305   -3.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    2.2675    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    4.4430   -0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    3.5915   -2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8713    5.2956   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3427    4.1193   -0.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6925    6.7298   -0.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  2  0
 24 26  1  0
 16 10  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  5 36  1  0
  6 37  1  1
  7 38  1  0
 11 39  1  0
 12 40  1  0
 13 41  1  0
 15 42  1  0
 17 43  1  0
 20 44  1  0
 21 45  1  6
 22 46  1  0
 22 47  1  0
 23 48  1  0
 26 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-(2,3-Dihydroxybenzoyl)-D-lysyl-L-serine	ChEBI
N-(N(2)-(2,3-Dihydroxybenzoyl)lysyl)serine	MeSH

Chemical Formula

C₁₆H₂₃N₃O₇

Average Mass

369.3740 Da

Monoisotopic Mass

369.15360 Da

IUPAC Name

(2S)-2-[(2R)-6-amino-2-[(2,3-dihydroxyphenyl)formamido]hexanamido]-3-hydroxypropanoic acid

Traditional Name

chrysobactin

CAS Registry Number

Not Available

SMILES

NCCCC[C@@H](NC(=O)C1=C(O)C(O)=CC=C1)C(=O)N[C@@H](CO)C(O)=O

InChI Identifier

InChI=1S/C16H23N3O7/c17-7-2-1-5-10(15(24)19-11(8-20)16(25)26)18-14(23)9-4-3-6-12(21)13(9)22/h3-4,6,10-11,20-22H,1-2,5,7-8,17H2,(H,18,23)(H,19,24)(H,25,26)/t10-,11+/m1/s1

InChI Key

NNTXFOAPABMVEG-MNOVXSKESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dickeya chrysanthemi	LOTUS Database	35616633
Erwinia	NPAtlas	2914949
Pseudomonas luteola	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	-2	ALOGPS
logP	-2.8	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	10.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	182.21 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	90.73 m³·mol⁻¹	ChemAxon
Polarizability	36.7 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009561

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114328

KEGG Compound ID

Not Available

BioCyc ID

CPD-12582

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129039

PDB ID

Not Available

ChEBI ID

61345

Good Scents ID

Not Available

References

General References

Persmark M, Expert D, Neilands JB: Isolation, characterization, and synthesis of chrysobactin, a compound with siderophore activity from Erwinia chrysanthemi. J Biol Chem. 1989 Feb 25;264(6):3187-93. [PubMed:2914949 ]
Tomisic V, Blanc S, Elhabiri M, Expert D, Albrecht-Gary AM: Iron(III) uptake and release by chrysobactin, a siderophore of the phytophatogenic bacterium Erwinia chrysanthemi. Inorg Chem. 2008 Oct 20;47(20):9419-30. doi: 10.1021/ic801143e. Epub 2008 Sep 20. [PubMed:18803373 ]
Neema C, Laulhere JP, Expert D: Iron Deficiency Induced by Chrysobactin in Saintpaulia Leaves Inoculated with Erwinia chrysanthemi. Plant Physiol. 1993 Jul;102(3):967-973. doi: 10.1104/pp.102.3.967. [PubMed:12231882 ]
Persmark M, Neilands JB: Iron(III) complexes of chrysobactin, the siderophore of Erwinia chrysanthemi. Biometals. 1992 Spring;5(1):29-36. doi: 10.1007/BF01079695. [PubMed:1392469 ]
Franza T, Enard C, van Gijsegem F, Expert D: Genetic analysis of the Erwinia chrysanthemi 3937 chrysobactin iron-transport system: characterization of a gene cluster involved in uptake and biosynthetic pathways. Mol Microbiol. 1991 Jun;5(6):1319-29. doi: 10.1111/j.1365-2958.1991.tb00778.x. [PubMed:1787788 ]

Showing NP-Card for Chrysobactin (NP0017262)

MOL for NP0017262 (Chrysobactin)

3D MOL for NP0017262 (Chrysobactin)

3D SDF for NP0017262 (Chrysobactin)

3D-SDF for NP0017262 (Chrysobactin)

PDB for NP0017262 (Chrysobactin)

3D PDB for NP0017262 (Chrysobactin)

SMILES for NP0017262 (Chrysobactin)

INCHI for NP0017262 (Chrysobactin)

Structure for NP0017262 (Chrysobactin)

3D Structure for NP0017262 (Chrysobactin)