NP-MRD: Showing NP-Card for 6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid (NP0233798)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-06 15:31:43 UTC

Updated at

2022-09-06 15:31:43 UTC

NP-MRD ID

NP0233798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid

Description

N,N',N''-(2,6,10-Trioxo-3,7,11-trioxacyclododecane-1,5,9-triyl)tris(6-amino-2-(2,3-dihydroxybenzoylamino)hexanamide) 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. 6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid is found in Dickeya chrysanthemi. Based on a literature review very few articles have been published on N,N',N''-(2,6,10-Trioxo-3,7,11-trioxacyclododecane-1,5,9-triyl)tris(6-amino-2-(2,3-dihydroxybenzoylamino)hexanamide).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217312D          

 75 78  0  0  0  0            999 V2000
   -2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  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    0.4125    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   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
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   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
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   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
    2.8579   -3.3000    0.0000 O   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
    4.2868   -2.4750    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   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
    5.0013   -1.2375    0.0000 O   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
    3.5724    0.4125    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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   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
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 30  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 55  1  4  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 64 70  1  0  0  0  0
 70 71  1  0  0  0  0
 51 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 21 74  1  0  0  0  0
 74 75  2  0  0  0  0
M  END

     RDKit          3D

138141  0  0  0  0  0  0  0  0999 V2000
   -7.8267   -8.0909   -1.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0558   -6.9495   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8165   -6.0581   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4322   -5.5539   -1.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2257   -4.6823   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4329   -3.4212   -0.7503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5073   -2.6879   -1.0717 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4634   -2.0366   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5621   -1.6090   -2.7302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5322   -1.6330   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5967   -0.8717   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6169   -0.4921   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5845   -0.8647    1.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5448   -1.6134    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4789   -2.0029    3.0705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5205   -1.9871    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4962   -2.7292    1.3759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -2.6828   -0.8613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6565   -2.2798   -2.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150   -2.4377    0.1825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410   -1.7410    0.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7294   -1.3032    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.0245    1.7382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6579    0.9931    1.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.2942    2.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    1.9056    0.4943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6741    3.2811    0.9067 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893    4.0626    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    3.6916    1.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049    5.4955    1.6483 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4552    5.6470    3.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2671    6.9510    3.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0057    8.0840    3.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    9.3852    3.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6605    9.7089    3.8771 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    6.3643    0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0653    6.9203   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633    6.6255   -0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    7.7964   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    8.0163   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    8.8561   -1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    9.4966   -2.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    9.2839   -3.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    9.9153   -4.1046 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    8.4276   -2.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    8.2923   -2.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012    1.7084   -0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    0.7410   -1.2709 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494   -0.1141   -1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.1113   -3.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2202   -1.0704   -0.9471 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8682   -2.0086   -1.7957 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0225   -2.5059   -1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -3.4220   -2.7017 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9942   -2.2033   -0.6419 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1441   -1.3780   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -0.9530   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2441   -0.1137   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -0.7150   -1.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5829   -1.0784   -2.8323 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4274   -3.3956    0.0032 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799   -4.3240   -0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7214   -4.3250   -1.7465 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4672   -5.4595    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -5.4964    1.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929   -6.5495    2.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9779   -7.6106    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5074   -7.5965    0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960   -8.6573    0.5229 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -6.5264    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8000   -6.5534   -1.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -1.7789   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129   -2.2467   -0.7846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1094   -2.6969   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894   -3.9245   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3526   -8.9445   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8260   -8.2689   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3986   -7.3010    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9273   -6.3829   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0526   -5.2698    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290   -6.6956    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2554   -5.0806   -2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1646   -6.4718   -2.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -5.1851   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -4.3619   -2.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3750   -3.8623    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3715   -1.9657   -3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5849   -0.6044   -2.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4277    0.0972   -0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3902   -0.5525    1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1518   -1.7874    3.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4527   -3.0051    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -2.8153   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.8684   -0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -2.0172    1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.6039    2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4308    1.7159   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    3.3319    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    5.6267    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5523    5.3998    3.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379    4.8540    3.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345    7.1961    3.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    6.8464    4.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    8.2754    2.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0934    7.9043    3.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    9.2938    4.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   10.1749    3.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    9.1086    3.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591    9.6229    4.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    7.1366    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    7.5081   -0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    9.0336   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   10.1476   -3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5977    9.7759   -4.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    7.7925   -2.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002    1.4531    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    2.6477   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154   -0.4385   -0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -3.2543   -3.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -1.5639    0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6716   -2.0262   -1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494   -0.5154   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4171   -1.8206    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5094   -0.3041    0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8193    0.8344   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    0.1015    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7343   -1.5901   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9506    0.0607   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8282   -0.4278   -3.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7628   -2.0589   -3.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673   -5.0512   -2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252   -4.6567    2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -6.5708    3.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1827   -8.4424    2.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598   -9.4156    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3858   -7.3249   -1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -1.1819    0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -2.6774    0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
 60 59  1  0
 59 58  1  0
 58 57  1  0
 57 56  1  0
 56 55  1  0
 55 61  1  0
 61 62  2  0
 62 63  1  0
 62 64  1  0
 64 65  2  0
 65 66  1  0
 66 67  2  0
 67 68  1  0
 68 69  1  0
 68 70  2  0
 70 71  1  0
 55 53  1  0
 53 54  1  0
 53 52  2  0
 52 51  1  0
 51 72  1  0
 72 73  1  0
 73 74  1  0
 74 75  2  0
 74 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 30 36  1  0
 36 37  2  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  1  0
 43 45  2  0
 45 46  1  0
 21 20  1  0
 20 18  2  0
 18 19  1  0
 18  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  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
 70 64  1  0
 49 51  1  0
 45 39  1  0
 16 10  1  0
 60129  1  0
 60130  1  0
 59127  1  0
 59128  1  0
 58125  1  0
 58126  1  0
 57123  1  0
 57124  1  0
 56121  1  0
 56122  1  0
 55120  1  1
 63131  1  0
 65132  1  0
 66133  1  0
 67134  1  0
 69135  1  0
 71136  1  0
 54119  1  0
 51118  1  1
 72137  1  0
 72138  1  0
 21 94  1  6
 22 95  1  0
 22 96  1  0
 26 97  1  6
 47116  1  0
 47117  1  0
 29 98  1  0
 30 99  1  1
 31100  1  0
 31101  1  0
 32102  1  0
 32103  1  0
 33104  1  0
 33105  1  0
 34106  1  0
 34107  1  0
 35108  1  0
 35109  1  0
 38110  1  0
 40111  1  0
 41112  1  0
 42113  1  0
 44114  1  0
 46115  1  0
 19 93  1  0
  6 86  1  1
  5 84  1  0
  5 85  1  0
  4 82  1  0
  4 83  1  0
  3 80  1  0
  3 81  1  0
  2 78  1  0
  2 79  1  0
  1 76  1  0
  1 77  1  0
  9 87  1  0
 11 88  1  0
 12 89  1  0
 13 90  1  0
 15 91  1  0
 17 92  1  0
M  END


  Mrv1652309062217312D          

 75 78  0  0  0  0            999 V2000
   -2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   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
   -0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  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    0.4125    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
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   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
   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    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
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   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
   -4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   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
    2.8579   -3.3000    0.0000 O   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
    4.2868   -2.4750    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
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   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
    5.0013   -1.2375    0.0000 O   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
    3.5724    0.4125    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
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 O   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
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   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
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  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
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  4  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 30  1  4  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 39 45  1  0  0  0  0
 45 46  1  0  0  0  0
 26 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 52 51  1  4  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 61 55  1  4  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  2  0  0  0  0
 64 70  1  0  0  0  0
 70 71  1  0  0  0  0
 51 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 21 74  1  0  0  0  0
 74 75  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0233798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCC(N=C(O)C1=CC=CC(O)=C1O)C(O)=NC1COC(=O)C(COC(=O)C(COC1=O)N=C(O)C(CCCCN)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C(CCCCN)N=C(O)C1=CC=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C48H63N9O18/c49-19-4-1-13-28(52-40(64)25-10-7-16-34(58)37(25)61)43(67)55-31-22-73-47(71)33(57-45(69)30(15-3-6-21-51)54-42(66)27-12-9-18-36(60)39(27)63)24-75-48(72)32(23-74-46(31)70)56-44(68)29(14-2-5-20-50)53-41(65)26-11-8-17-35(59)38(26)62/h7-12,16-18,28-33,58-63H,1-6,13-15,19-24,49-51H2,(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,68)(H,57,69)

> <INCHI_KEY>
UCQNSMWQRQITLO-UHFFFAOYSA-N

> <FORMULA>
C48H63N9O18

> <MOLECULAR_WEIGHT>
1054.077

> <EXACT_MASS>
1053.429106225

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
109.36150258880254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-N-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid

> <JCHEM_LOGP>
-1.6423210132824764

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_PKA>
3.363394678666219

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8361288231257213

> <JCHEM_PKA_STRONGEST_BASIC>
10.682996980164182

> <JCHEM_POLAR_SURFACE_AREA>
473.8800000000001

> <JCHEM_REFRACTIVITY>
264.83369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-N-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  N   UNK     0      -4.001 -16.170   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001 -17.710   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.334  -8.470   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.334  -3.850   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.000  -1.540   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -5.335   4.620   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   60  N   UNK     0      12.003  -2.310   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16                                                            
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   74                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   47                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34                                                            
CONECT   36   30   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   45                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   39   46                                                  
CONECT   46   45                                                            
CONECT   47   26   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   72                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   55   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   70                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   64   71                                                  
CONECT   71   70                                                            
CONECT   72   51   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   21   75                                                  
CONECT   75   74                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₆₃N₉O₁₈

Average Mass

1054.0770 Da

Monoisotopic Mass

1053.42911 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

NCCCCC(N=C(O)C1=CC=CC(O)=C1O)C(O)=NC1COC(=O)C(COC(=O)C(COC1=O)N=C(O)C(CCCCN)N=C(O)C1=CC=CC(O)=C1O)N=C(O)C(CCCCN)N=C(O)C1=CC=CC(O)=C1O

InChI Identifier

InChI=1S/C48H63N9O18/c49-19-4-1-13-28(52-40(64)25-10-7-16-34(58)37(25)61)43(67)55-31-22-73-47(71)33(57-45(69)30(15-3-6-21-51)54-42(66)27-12-9-18-36(60)39(27)63)24-75-48(72)32(23-74-46(31)70)56-44(68)29(14-2-5-20-50)53-41(65)26-11-8-17-35(59)38(26)62/h7-12,16-18,28-33,58-63H,1-6,13-15,19-24,49-51H2,(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,68)(H,57,69)

InChI Key

UCQNSMWQRQITLO-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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

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
Hippuric acid or derivatives
Alpha-amino acid ester
Macrolactam
Macrolide
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Salicylamide
Salicylic acid or derivatives
Benzoic acid or derivatives
Benzamide
Tricarboxylic acid or derivatives
Catechol
Benzoyl
Phenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Fatty acyl
N-acyl-amine
Fatty amide
Vinylogous acid
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxamide group
Lactone
Amino acid or derivatives
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Organic oxygen compound
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

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

Not Available

METLIN ID

Not Available

PubChem Compound

76020825

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid (NP0233798)

MOL for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

3D MOL for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

3D SDF for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

3D-SDF for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

PDB for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

3D PDB for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

SMILES for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

INCHI for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

Structure for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)

3D Structure for NP0233798 (6-amino-n-{7,11-bis[(6-amino-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl}-2-{[(2,3-dihydroxyphenyl)(hydroxy)methylidene]amino}hexanimidic acid)