NP-MRD: Showing NP-Card for Respirantin (NP0022985)

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Record Information

Version

2.0

Created at

2021-01-06 08:07:24 UTC

Updated at

2021-07-15 17:40:31 UTC

NP-MRD ID

NP0022985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Respirantin

Provided By

NPAtlas

Description

Respirantin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Respirantin is found in Streptomyces and Streptomyces orinoci. Respirantin was first documented in 1993 (PMID: 8501018). Based on a literature review a small amount of articles have been published on respirantin (PMID: 17608530) (PMID: 17608531).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108123D          

106107  0  0  0  0            999 V2000
   -3.4929   -5.6993   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -5.5487    0.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8928   -4.1636    1.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3625   -3.8902    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -3.1033    0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1404   -3.2575   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -2.7107   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -1.9580   -1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108123D          

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 50103  1  0  0  0  0
 50104  1  0  0  0  0
 50105  1  0  0  0  0
 51106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022985

> <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(=O)O[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)C(C(=O)O[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H53N3O13/c1-11-20(6)29-32(45)39-25(15-18(2)3)30(43)37(9,10)36(49)52-26(16-19(4)5)34(47)50-21(7)27(35(48)51-22(8)33(46)53-29)40-31(44)23-13-12-14-24(28(23)42)38-17-41/h12-14,17-22,25-27,29,42H,11,15-16H2,1-10H3,(H,38,41)(H,39,45)(H,40,44)/t20-,21+,22-,25-,26-,27-,29-/m0/s1

> <INCHI_KEY>
HJNZTHHOZWMVPB-WCSXKIRISA-N

> <FORMULA>
C37H53N3O13

> <MOLECULAR_WEIGHT>
747.839

> <EXACT_MASS>
747.357838779

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
77.78503051707911

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-formamido-2-hydroxybenzamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
5.866436817666667

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.208110912247015

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.510224636908997

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8657158559610871

> <JCHEM_POLAR_SURFACE_AREA>
229.79999999999993

> <JCHEM_REFRACTIVITY>
188.6900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-formamido-2-hydroxybenzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
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  5  6  1  0
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 28 30  1  0
 30 31  1  0
 31 32  2  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 33 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  1
 41 43  1  0
 41 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  2  0
 52  5  1  0
 26 18  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  0
  2 58  1  0
  3 59  1  1
  4 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  6
  9 64  1  6
 10 65  1  0
 10 66  1  0
 10 67  1  0
 14 68  1  1
 15 69  1  0
 19 70  1  0
 20 71  1  0
 21 72  1  0
 23 73  1  0
 24 74  1  0
 27 75  1  0
 28 76  1  6
 29 77  1  0
 29 78  1  0
 29 79  1  0
 33 80  1  6
 34 81  1  0
 34 82  1  0
 35 83  1  6
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 42 90  1  0
 42 91  1  0
 42 92  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 46 96  1  6
 47 97  1  0
 47 98  1  0
 48 99  1  1
 49100  1  0
 49101  1  0
 49102  1  0
 50103  1  0
 50104  1  0
 50105  1  0
 51106  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.493  -5.699  -0.684  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.764  -5.549   0.627  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.893  -4.164   1.209  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.362  -3.890   1.440  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.420  -3.103   0.182  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.140  -3.257  -0.188  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.024  -2.711  -0.481  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.348  -1.958  -1.446  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.209  -2.968   0.414  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.285  -4.433   0.789  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.204  -2.125   1.511  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.182  -1.479   2.190  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.744  -1.931   3.261  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.683  -0.172   1.733  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.999  -0.227   1.114  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.064   0.586   1.526  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.772   1.395   2.487  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.411   0.634   1.030  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.316   1.527   1.630  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.617   1.597   1.223  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.089   0.800   0.217  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.262  -0.092  -0.411  0.00  0.00           C+0
HETATM   23  N   UNK     0       8.678  -0.935  -1.445  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.965  -0.969  -1.996  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.955  -0.281  -1.692  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.921  -0.143   0.028  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.098  -1.035  -0.614  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.677   0.632   0.936  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.820   1.372   1.950  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.272   1.470   0.012  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.833   1.919  -1.197  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.659   1.842  -2.187  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.499   2.488  -1.505  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.301   3.827  -0.857  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.211   4.935  -1.267  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.827   6.230  -0.514  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.676   4.720  -1.183  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.444   1.545  -1.182  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.553   0.992  -1.635  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.690   0.050  -2.491  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.897   1.480  -1.119  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.772   1.857   0.335  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.205   2.745  -1.887  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.955   0.500  -1.387  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.653   0.639  -2.416  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.340  -0.679  -0.597  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.837  -0.812  -0.367  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.475   0.305   0.374  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.969  -0.103   0.503  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.565   1.612  -0.428  0.00  0.00           C+0
HETATM   51  N   UNK     0      -3.666  -0.881   0.636  0.00  0.00           N+0
HETATM   52  C   UNK     0      -2.636  -1.804   0.847  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.774  -1.486   1.728  0.00  0.00           O+0
HETATM   54  H   UNK     0      -4.567  -5.490  -0.635  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.300  -6.755  -1.023  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.982  -5.050  -1.433  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.093  -6.262   1.382  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.682  -5.719   0.407  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.300  -4.057   2.117  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.494  -2.941   1.999  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.831  -4.717   2.052  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.945  -3.855   0.522  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.201  -3.195  -0.608  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.117  -2.779  -0.192  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.639  -4.998  -0.110  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.388  -4.833   1.252  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.120  -4.516   1.522  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.851   0.460   2.663  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.127  -0.905   0.341  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.988   2.166   2.416  0.00  0.00           H+0
HETATM   71  H   UNK     0       9.337   2.291   1.682  0.00  0.00           H+0
HETATM   72  H   UNK     0      10.124   0.869  -0.090  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.988  -1.617  -1.874  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.189  -1.695  -2.825  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.218  -1.732  -1.243  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.030  -0.093   0.426  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.463   0.650   2.712  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.460   2.126   2.482  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.071   1.830   1.505  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.538   2.735  -2.612  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.769   4.158  -0.917  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.449   3.743   0.275  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.971   5.186  -2.343  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.267   7.048  -1.119  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.257   6.334  -0.534  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.272   6.264   0.483  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.209   5.663  -0.809  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.931   3.962  -0.445  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.163   4.445  -2.158  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.147   1.048   0.802  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.705   2.026   0.863  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.175   2.797   0.465  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.259   2.703  -2.297  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.563   2.779  -2.785  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.072   3.665  -1.285  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.106  -1.561  -1.282  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.017  -1.785   0.101  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.327  -0.825  -1.391  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.126   0.480   1.395  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.389   0.584   1.264  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.498   0.093  -0.445  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.032  -1.145   0.867  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.041   1.413  -1.408  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.330   2.272   0.098  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.655   2.192  -0.433  0.00  0.00           H+0
HETATM  106  H   UNK     0      -4.004  -0.269   1.446  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3   57   58                                             
CONECT    3    2    4    5   59                                             
CONECT    4    3   60   61   62                                             
CONECT    5    3    6   52   63                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   64                                             
CONECT   10    9   65   66   67                                             
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28   68                                             
CONECT   15   14   16   69                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   26                                                  
CONECT   19   18   20   70                                                  
CONECT   20   19   21   71                                                  
CONECT   21   20   22   72                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   25   74                                                  
CONECT   25   24                                                            
CONECT   26   22   27   18                                                  
CONECT   27   26   75                                                       
CONECT   28   14   29   30   76                                             
CONECT   29   28   77   78   79                                             
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   38   80                                             
CONECT   34   33   35   81   82                                             
CONECT   35   34   36   37   83                                             
CONECT   36   35   84   85   86                                             
CONECT   37   35   87   88   89                                             
CONECT   38   33   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   44                                             
CONECT   42   41   90   91   92                                             
CONECT   43   41   93   94   95                                             
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51   96                                             
CONECT   47   46   48   97   98                                             
CONECT   48   47   49   50   99                                             
CONECT   49   48  100  101  102                                             
CONECT   50   48  103  104  105                                             
CONECT   51   46   52  106                                                  
CONECT   52   51   53    5                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   47                                                            
CONECT   99   48                                                            
CONECT  100   49                                                            
CONECT  101   49                                                            
CONECT  102   49                                                            
CONECT  103   50                                                            
CONECT  104   50                                                            
CONECT  105   50                                                            
CONECT  106   51                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  214    0
END

RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   -3.4929   -5.6993   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638   -5.5487    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -4.1636    1.2094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3625   -3.8902    1.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4195   -3.1033    0.1818 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1404   -3.2575   -0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0237   -2.7107   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3481   -1.9580   -1.4462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087   -2.9681    0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2850   -4.4330    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -2.1248    1.5108 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -1.4790    2.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442   -1.9306    3.2614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6826   -0.1724    1.7333 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9986   -0.2273    1.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0640    0.5860    1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721    1.3950    2.4875 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4111    0.6338    1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    1.5271    1.6303 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175    1.5967    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0892    0.8003    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618   -0.0917   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6783   -0.9348   -1.4452 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9650   -0.9686   -1.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9548   -0.2811   -1.6923 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9211   -0.1430    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980   -1.0349   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770    0.6318    0.9356 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8202    1.3722    1.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.4705    0.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334    1.9191   -1.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    1.8419   -2.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    2.4884   -1.5048 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3013    3.8269   -0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    4.9349   -1.2668 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8269    6.2301   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    4.7201   -1.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    1.5450   -1.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5531    0.9918   -1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    0.0498   -2.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8971    1.4800   -1.1187 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7719    1.8574    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2053    2.7449   -1.8867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    0.5005   -1.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532    0.6385   -2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3395   -0.6788   -0.5973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8370   -0.8119   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4752    0.3053    0.3740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.9693   -0.1025    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5647    1.6118   -0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1746    2.7969    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588    2.7028   -2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5626    2.7789   -2.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    3.6654   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060   -1.5614   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0174   -1.7847    0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3275   -0.8253   -1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cyclodepsipeptide 1	ChEBI

Chemical Formula

C₃₇H₅₃N₃O₁₃

Average Mass

747.8390 Da

Monoisotopic Mass

747.35784 Da

IUPAC Name

N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-formamido-2-hydroxybenzamide

Traditional Name

N-[(2S,5S,8S,13S,16R,17S)-5-[(2S)-butan-2-yl]-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-1,4,12,15-tetraoxa-7-azacyclooctadecan-17-yl]-3-formamido-2-hydroxybenzamide

CAS Registry Number

Not Available

SMILES

CCC(C)[C@@H]1OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)C2=C(O)C(NC=O)=CC=C2)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O

InChI Identifier

InChI=1S/C37H53N3O13/c1-11-20(6)29-32(45)39-25(15-18(2)3)30(43)37(9,10)36(49)52-26(16-19(4)5)34(47)50-21(7)27(35(48)51-22(8)33(46)53-29)40-31(44)23-13-12-14-24(28(23)42)38-17-41/h12-14,17-22,25-27,29,42H,11,15-16H2,1-10H3,(H,38,41)(H,39,45)(H,40,44)/t20?,21-,22+,25+,26+,27+,29+/m1/s1

InChI Key

HJNZTHHOZWMVPB-WCSXKIRISA-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	8501018
Streptomyces orinoci	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.43	ALOGPS
logP	5.87	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-1.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	229.8 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	188.69 m³·mol⁻¹	ChemAxon
Polarizability	77.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001768

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23285253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16756914

PDB ID

Not Available

ChEBI ID

66299

Good Scents ID

Not Available

References

General References

Pettit GR, Tan R, Pettit RK, Smith TH, Feng S, Doubek DL, Richert L, Hamblin J, Weber C, Chapuis JC: Antineoplastic agents. 560. Isolation and structure of kitastatin 1 from an Alaskan Kitasatospora sp. J Nat Prod. 2007 Jul;70(7):1069-72. doi: 10.1021/np068072c. Epub 2007 Jul 4. [PubMed:17608530 ]
Urushibata I, Isogai A, Matsumoto S, Suzuki A: Respirantin, a novel insecticidal cyclodepsipeptide from Streptomyces. J Antibiot (Tokyo). 1993 Apr;46(4):701-3. doi: 10.7164/antibiotics.46.701. [PubMed:8501018 ]
Pettit GR, Smith TH, Feng S, Knight JC, Tan R, Pettit RK, Hinrichs PA: Antineoplastic agents. 561. Total synthesis of respirantin. J Nat Prod. 2007 Jul;70(7):1073-83. doi: 10.1021/np0680735. Epub 2007 Jul 4. [PubMed:17608531 ]

Showing NP-Card for Respirantin (NP0022985)

MOL for NP0022985 (Respirantin)

3D MOL for NP0022985 (Respirantin)

3D SDF for NP0022985 (Respirantin)

3D-SDF for NP0022985 (Respirantin)

PDB for NP0022985 (Respirantin)

3D PDB for NP0022985 (Respirantin)

SMILES for NP0022985 (Respirantin)

INCHI for NP0022985 (Respirantin)

Structure for NP0022985 (Respirantin)

3D Structure for NP0022985 (Respirantin)