NP-MRD: Showing NP-Card for Splenocin E (NP0008387)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 05:59:17 UTC

Updated at

2021-07-15 17:00:16 UTC

NP-MRD ID

NP0008387

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Splenocin E

Provided By

NPAtlas

Description

Splenocin E belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated. Splenocin E is found in Streptomyces. Based on a literature review very few articles have been published on splenocin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106093D          

 71 73  0  0  0  0            999 V2000
   -5.8829   -1.8018    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.4641    1.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4526   -1.6743    1.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9796   -1.4667   -0.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6747   -0.7393   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1670   -0.5254   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.7792   -2.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.0730   -1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.6511   -1.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1861   -2.1411   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.0357   -0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0912    0.1934    0.0346 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4237    0.4205    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    1.4194    0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404   -0.4703   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.5710   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -2.3857   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -2.1165   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -1.0423   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832   -0.7199   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1612   -1.4633   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -2.4689   -1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -0.1711   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    0.8578    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.6963    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.4739    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.4903    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    0.5995    1.5652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3132    1.9326    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6386    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0453    1.1101    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.2626   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8544   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    2.8059   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    3.9584   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    4.5147   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    3.9433   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015    2.7951    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    2.2416    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -2.3909   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -1.7071    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.8091    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -2.6344    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -3.4765    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.6993    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.2564    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.8852   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.4572   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.3865    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -0.4411   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -2.4680   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.5548   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -2.6858   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.0106    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.2528    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.7351   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -3.2649   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869   -2.7839   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173    0.1550   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095   -1.1312   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    1.5949    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    0.4552    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    1.7289    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.5043    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    2.6156    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.3678   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    4.4039   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    5.4140   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    4.3804    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657    2.3362    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.3495    1.1661 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30  5  1  0  0  0  0
 39 34  1  0  0  0  0
 23 15  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  1  0  0  0
  9 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
 12 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 24 61  1  0  0  0  0
 28 62  1  1  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  6  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
M  END

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   -5.8829   -1.8018    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.4641    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -1.6743    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -1.4667   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.7393   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1670   -0.5254   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.7792   -2.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.0730   -1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.6511   -1.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1861   -2.1411   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.0357   -0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0912    0.1934    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.4205    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    1.4194    0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404   -0.4703   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.5710   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -2.3857   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -2.1165   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -1.0423   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832   -0.7199   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1612   -1.4633   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -2.4689   -1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -0.1711   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    0.8578    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.6963    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.4739    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.4903    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    0.5995    1.5652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3132    1.9326    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6386    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0453    1.1101    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.2626   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8544   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    2.8059   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    3.9584   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    4.5147   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    3.9433   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015    2.7951    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    2.2416    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -2.3909   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -1.7071    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.8091    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -2.6344    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -3.4765    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.6993    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.2564    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.8852   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.4572   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.3865    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -0.4411   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -2.4680   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.5548   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -2.6858   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.0106    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.2528    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.7351   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -3.2649   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869   -2.7839   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173    0.1550   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095   -1.1312   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    1.5949    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    0.4552    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    1.7289    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.5043    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    2.6156    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.3678   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    4.4039   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    5.4140   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    4.3804    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657    2.3362    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.3495    1.1661 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 30  5  1  0
 39 34  1  0
 23 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  1
  9 50  1  6
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  6
 12 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
 28 62  1  1
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  6
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
M  END


  Mrv1652306242106093D          

 71 73  0  0  0  0            999 V2000
   -5.8829   -1.8018    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.4641    1.1033 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4526   -1.6743    1.0651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9796   -1.4667   -0.3499 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6747   -0.7393   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1670   -0.5254   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.7792   -2.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.0730   -1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.6511   -1.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1861   -2.1411   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.0357   -0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0912    0.1934    0.0346 N   0  0  1  0  0  0  0  0  0  0  0  0
    4.4237    0.4205    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    1.4194    0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404   -0.4703   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.5710   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -2.3857   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -2.1165   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -1.0423   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832   -0.7199   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1612   -1.4633   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -2.4689   -1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -0.1711   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    0.8578    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.6963    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.4739    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.4903    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    0.5995    1.5652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3132    1.9326    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6386    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0453    1.1101    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.2626   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8544   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    2.8059   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    3.9584   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    4.5147   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    3.9433   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015    2.7951    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    2.2416    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -2.3909   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -1.7071    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.8091    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -2.6344    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -3.4765    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.6993    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.2564    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.8852   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.4572   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.3865    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -0.4411   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -2.4680   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.5548   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -2.6858   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.0106    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.2528    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.7351   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -3.2649   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869   -2.7839   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173    0.1550   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095   -1.1312   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    1.5949    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    0.4552    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    1.7289    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.5043    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    2.6156    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.3678   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    4.4039   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    5.4140   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    4.3804    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657    2.3362    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.3495    1.1661 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  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  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  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 30  5  1  0  0  0  0
 39 34  1  0  0  0  0
 23 15  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  0  0  0  0
  3 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  1  0  0  0
  9 50  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 54  1  6  0  0  0
 12 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 60  1  0  0  0  0
 24 61  1  0  0  0  0
 28 62  1  1  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  6  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0008387

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(N([H])C([H])=O)C([H])=C([H])C([H])=C1C(=O)N([H])[C@]1([H])C(=O)O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O9/c1-4-5-12-20-24(39-26(34)18-10-7-6-8-11-18)17(3)38-28(36)22(16(2)37-27(20)35)30-25(33)19-13-9-14-21(23(19)32)29-15-31/h6-11,13-17,20,22,24,32H,4-5,12H2,1-3H3,(H,29,31)(H,30,33)/t16-,17+,20-,22+,24+/m1/s1

> <INCHI_KEY>
GDMFHVAWBYMLCR-NIBHENIISA-N

> <FORMULA>
C28H32N2O9

> <MOLECULAR_WEIGHT>
540.569

> <EXACT_MASS>
540.210780618

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
56.691923796780955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
4.683014552333335

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.422264782292022

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510311860761113

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657007991034833

> <JCHEM_POLAR_SURFACE_AREA>
157.32999999999998

> <JCHEM_REFRACTIVITY>
139.56919999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 73  0  0  0  0  0  0  0  0999 V2000
   -5.8829   -1.8018    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.4641    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -1.6743    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -1.4667   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.7393   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1670   -0.5254   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.7792   -2.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.0730   -1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.6511   -1.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1861   -2.1411   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.0357   -0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0912    0.1934    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.4205    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    1.4194    0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404   -0.4703   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.5710   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -2.3857   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -2.1165   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -1.0423   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832   -0.7199   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1612   -1.4633   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -2.4689   -1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -0.1711   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    0.8578    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.6963    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.4739    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.4903    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    0.5995    1.5652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3132    1.9326    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6386    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0453    1.1101    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.2626   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8544   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    2.8059   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    3.9584   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    4.5147   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    3.9433   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015    2.7951    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    2.2416    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -2.3909   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -1.7071    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.8091    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -2.6344    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -3.4765    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.6993    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.2564    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.8852   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.4572   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.3865    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -0.4411   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -2.4680   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.5548   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -2.6858   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.0106    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.2528    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.7351   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -3.2649   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869   -2.7839   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173    0.1550   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095   -1.1312   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    1.5949    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    0.4552    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    1.7289    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.5043    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    2.6156    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.3678   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    4.4039   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    5.4140   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    4.3804    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657    2.3362    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.3495    1.1661 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 30  5  1  0
 39 34  1  0
 23 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  1
  9 50  1  6
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  6
 12 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
 28 62  1  1
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  6
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  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  C   UNK     0      -5.883  -1.802   0.377  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.766  -2.464   1.103  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.453  -1.674   1.065  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.980  -1.467  -0.350  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.675  -0.739  -0.357  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.167  -0.525  -1.745  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.970  -0.779  -2.668  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.124  -0.073  -1.855  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.288  -0.651  -1.301  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.186  -2.141  -1.170  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.722   0.036  -0.028  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.091   0.193   0.035  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.424   0.421   0.143  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.930   1.419   0.768  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.440  -0.470  -0.454  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.003  -1.571  -1.190  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.928  -2.386  -1.758  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.296  -2.116  -1.600  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.729  -1.042  -0.880  0.00  0.00           C+0
HETATM   20  N   UNK     0       9.083  -0.720  -0.667  0.00  0.00           N+0
HETATM   21  C   UNK     0      10.161  -1.463  -1.180  0.00  0.00           C+0
HETATM   22  O   UNK     0      10.062  -2.469  -1.872  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.767  -0.171  -0.275  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.241   0.858   0.411  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.176  -0.696   1.193  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.036  -1.474   1.688  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.083  -0.490   1.636  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.943   0.600   1.565  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.313   1.933   1.898  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.712   0.639   0.261  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.045   1.110   0.400  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.479   2.263  -0.245  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.618   2.854  -0.952  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.830   2.806  -0.152  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.159   3.958  -0.853  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.422   4.515  -0.788  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.403   3.943  -0.023  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.101   2.795   0.684  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.816   2.242   0.609  0.00  0.00           C+0
HETATM   40  H   UNK     0      -6.252  -2.391  -0.489  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.766  -1.707   1.076  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.560  -0.809   0.019  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.008  -2.634   2.193  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.525  -3.477   0.716  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.607  -0.699   1.611  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.741  -2.256   1.682  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.762  -0.885  -0.906  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.920  -2.457  -0.846  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.949  -1.387   0.204  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.102  -0.441  -2.050  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.160  -2.468  -1.538  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.306  -2.555  -0.174  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.876  -2.686  -1.865  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.120   1.011   0.036  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.866   1.253   0.905  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.960  -1.735  -1.284  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.658  -3.265  -2.350  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.987  -2.784  -2.072  0.00  0.00           H+0
HETATM   59  H   UNK     0       9.317   0.155  -0.069  0.00  0.00           H+0
HETATM   60  H   UNK     0      11.210  -1.131  -0.954  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.973   1.595   0.910  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.721   0.455   2.377  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.659   1.729   2.380  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.912   2.504   2.669  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.273   2.616   1.037  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.164   1.368  -0.413  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.381   4.404  -1.456  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.650   5.414  -1.345  0.00  0.00           H+0
HETATM   69  H   UNK     0      -8.413   4.380   0.034  0.00  0.00           H+0
HETATM   70  H   UNK     0      -7.866   2.336   1.288  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.595   1.349   1.166  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   45   46                                             
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   30   49                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11   50                                             
CONECT   10    9   51   52   53                                             
CONECT   11    9   12   25   54                                             
CONECT   12   11   13   55                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   19   58                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21   59                                                  
CONECT   21   20   22   60                                                  
CONECT   22   21                                                            
CONECT   23   19   24   15                                                  
CONECT   24   23   61                                                       
CONECT   25   11   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   30   62                                             
CONECT   29   28   63   64   65                                             
CONECT   30   28   31    5   66                                             
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36   67                                                  
CONECT   36   35   37   68                                                  
CONECT   37   36   38   69                                                  
CONECT   38   37   39   70                                                  
CONECT   39   38   34   71                                                  
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   21                                                            
CONECT   61   24                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   29                                                            
CONECT   66   30                                                            
CONECT   67   35                                                            
CONECT   68   36                                                            
CONECT   69   37                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  146    0
END

RDKit          3D

71 73  0  0  0  0  0  0  0  0999 V2000
   -5.8829   -1.8018    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7660   -2.4641    1.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -1.6743    1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9796   -1.4667   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -0.7393   -0.3569 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1670   -0.5254   -1.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -0.7792   -2.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.0730   -1.8545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878   -0.6511   -1.3013 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1861   -2.1411   -1.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217    0.0357   -0.0283 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0912    0.1934    0.0346 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4237    0.4205    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297    1.4194    0.7679 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4404   -0.4703   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0035   -1.5710   -1.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -2.3857   -1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -2.1165   -1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287   -1.0423   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832   -0.7199   -0.6671 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1612   -1.4633   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0623   -2.4689   -1.8718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -0.1711   -0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413    0.8578    0.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -0.6963    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.4739    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0830   -0.4903    1.6360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    0.5995    1.5652 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3132    1.9326    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.6386    0.2609 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0453    1.1101    0.4002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4787    2.2626   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6178    2.8544   -0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    2.8059   -0.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593    3.9584   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4224    4.5147   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4033    3.9433   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1015    2.7951    0.6842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    2.2416    0.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2516   -2.3909   -0.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7658   -1.7071    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5603   -0.8091    0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0078   -2.6344    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -3.4765    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.6993    1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -2.2564    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7616   -0.8852   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9202   -2.4572   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -1.3865    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1019   -0.4411   -2.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1603   -2.4680   -1.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -2.5548   -0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8762   -2.6858   -1.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1197    1.0106    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661    1.2528    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9601   -1.7351   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6583   -3.2649   -2.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9869   -2.7839   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3173    0.1550   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2095   -1.1312   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9725    1.5949    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206    0.4552    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    1.7289    2.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    2.5043    2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2734    2.6156    1.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.3678   -0.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    4.4039   -1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6501    5.4140   -1.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4134    4.3804    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8657    2.3362    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    1.3495    1.1661 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 19 23  2  0
 23 24  1  0
 11 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 30  5  1  0
 39 34  1  0
 23 15  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  0
  3 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  1
  9 50  1  6
 10 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  6
 12 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 21 60  1  0
 24 61  1  0
 28 62  1  1
 29 63  1  0
 29 64  1  0
 29 65  1  0
 30 66  1  6
 35 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(2R,3S,6S,7R,8R)-7-(Benzoyloxy)-8-butyl-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-3-yl]-2-hydroxy-3-[(hydroxymethylidene)amino]benzene-1-carboximidate	Generator

Chemical Formula

C₂₈H₃₂N₂O₉

Average Mass

540.5690 Da

Monoisotopic Mass

540.21078 Da

IUPAC Name

(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate

Traditional Name

(2R,3S,6S,7R,8R)-8-butyl-3-(3-formamido-2-hydroxybenzamido)-2,6-dimethyl-4,9-dioxo-1,5-dioxonan-7-yl benzoate

CAS Registry Number

Not Available

SMILES

CCCC[C@@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC1=O

InChI Identifier

InChI=1S/C28H32N2O9/c1-4-5-12-20-24(39-26(34)18-10-7-6-8-11-18)17(3)38-28(36)22(16(2)37-27(20)35)30-25(33)19-13-9-14-21(23(19)32)29-15-31/h6-11,13-17,20,22,24,32H,4-5,12H2,1-3H3,(H,29,31)(H,30,33)/t16-,17+,20-,22+,24+/m1/s1

InChI Key

GDMFHVAWBYMLCR-NIBHENIISA-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
Streptomyces	NPAtlas	19323483

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
Acylaminobenzoic acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzoate ester
Salicylamide
Salicylic acid or derivatives
Benzamide
Anilide
Benzoyl
N-arylamide
1-hydroxy-4-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Vinylogous acid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen 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
logP	3.38	ALOGPS
logP	4.68	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	157.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	139.57 m³·mol⁻¹	ChemAxon
Polarizability	56.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA013530

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24702612

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42626286

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Splenocin E (NP0008387)

MOL for NP0008387 (Splenocin E)

3D MOL for NP0008387 (Splenocin E)

3D SDF for NP0008387 (Splenocin E)

3D-SDF for NP0008387 (Splenocin E)

PDB for NP0008387 (Splenocin E)

3D PDB for NP0008387 (Splenocin E)

SMILES for NP0008387 (Splenocin E)

INCHI for NP0008387 (Splenocin E)

Structure for NP0008387 (Splenocin E)

3D Structure for NP0008387 (Splenocin E)