NP-MRD: Showing NP-Card for Malleonitrone (NP0018852)

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Record Information

Version

2.0

Created at

2021-01-06 04:26:42 UTC

Updated at

2021-07-15 17:29:21 UTC

NP-MRD ID

NP0018852

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Malleonitrone

Provided By

NPAtlas

Description

Malleonitrone is found in Burkholderia thailandensis. Malleonitrone was first documented in 2019 (PMID: 30375753). Based on a literature review very few articles have been published on Malleonitrone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107423D          

103104  0  0  0  0            999 V2000
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  -10.6124    1.2278    2.7613 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  CHG  2  34   1  35  -1
M  END

     RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  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
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
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 40 48  2  0
 30 49  1  0
 49 50  1  0
 50 51  2  0
 26 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  2  0
 54 56  1  0
 48 37  1  0
 46 41  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  9 68  1  6
 10 69  1  0
 10 70  1  0
 11 71  1  0
 11 72  1  0
 12 73  1  0
 12 74  1  0
 14 75  1  0
 15 76  1  0
 17 77  1  0
 20 78  1  1
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 26 83  1  6
 27 84  1  0
 30 85  1  6
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 36 92  1  0
 38 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 47 98  1  0
 49 99  1  0
 50100  1  0
 52101  1  1
 53102  1  0
 56103  1  0
M  CHG  2  34   1  35  -1
M  END


  Mrv1652307042107423D          

103104  0  0  0  0            999 V2000
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  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
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  1 57  1  0  0  0  0
  1 58  1  0  0  0  0
  2 59  1  0  0  0  0
  2 60  1  0  0  0  0
  3 61  1  0  0  0  0
  3 62  1  0  0  0  0
  4 63  1  0  0  0  0
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 50100  1  0  0  0  0
 52101  1  1  0  0  0
 53102  1  0  0  0  0
 56103  1  0  0  0  0
M  CHG  2  34   1  35  -1
M  END
> <DATABASE_ID>
NP0018852

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C([H])=O)C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C([H])=O)C([H])([H])C([H])([H])C([H])([H])[N+](\[O-])=C(\[H])C1=C([H])SC(=N1)C1=C([H])C([H])=C([H])C([H])=C1O[H])[C@@]([H])(O[H])C(=O)O[H])C([H])([H])O[H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H47N9O13S/c34-11-3-4-12-35-28(48)23(9-6-14-42(55)19-45)38-30(50)24(16-43)39-31(51)26(27(47)33(52)53)40-29(49)22(36-18-44)8-5-13-41(54)15-20-17-56-32(37-20)21-7-1-2-10-25(21)46/h1-2,7,10,15,17-19,22-24,26-27,43,46-47,55H,3-6,8-9,11-14,16,34H2,(H,35,48)(H,36,44)(H,38,50)(H,39,51)(H,40,49)(H,52,53)/b41-15+/t22-,23-,24-,26+,27+/m0/s1

> <INCHI_KEY>
JCAYZDYYSWPVML-HDITXSAISA-N

> <FORMULA>
C33H47N9O13S

> <MOLECULAR_WEIGHT>
809.85

> <EXACT_MASS>
809.301403783

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
81.86852172619777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]({[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methylidene})oxidoazanium

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-9.122652605010966

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.944293994435613

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.18262908404688

> <JCHEM_PKA_STRONGEST_BASIC>
9.94324007491757

> <JCHEM_POLAR_SURFACE_AREA>
349.00999999999993

> <JCHEM_REFRACTIVITY>
207.6189

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]({[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methylidene})oxidoazanium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103104  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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 49 99  1  0
 50100  1  0
 52101  1  1
 53102  1  0
 56103  1  0
M  CHG  2  34   1  35  -1
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  N   UNK     0      -9.230   1.520   2.974  0.00  0.00           N+0
HETATM    2  C   UNK     0     -10.612   1.228   2.761  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.928   0.483   1.497  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.300  -0.851   1.353  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.814  -0.900   1.344  0.00  0.00           C+0
HETATM    6  N   UNK     0      -8.177  -0.134   0.325  0.00  0.00           N+0
HETATM    7  C   UNK     0      -6.734  -0.081   0.151  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.118  -0.788   0.969  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.102   0.726  -0.866  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.914   0.264  -2.248  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.019  -0.102  -3.116  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.863  -1.291  -2.989  0.00  0.00           C+0
HETATM   13  N   UNK     0      -7.223  -2.552  -3.210  0.00  0.00           N+0
HETATM   14  O   UNK     0      -7.161  -3.061  -4.492  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.639  -3.339  -2.225  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.634  -3.013  -1.006  0.00  0.00           O+0
HETATM   17  N   UNK     0      -4.892   1.451  -0.489  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.956   1.126   0.455  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.008   0.047   1.136  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.742   1.998   0.826  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.536   3.042  -0.228  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.158   2.476  -1.443  0.00  0.00           O+0
HETATM   23  N   UNK     0      -1.605   1.270   1.088  0.00  0.00           N+0
HETATM   24  C   UNK     0      -0.496   0.508   1.383  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.411  -0.549   2.080  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.839   0.954   0.825  0.00  0.00           C+0
HETATM   27  N   UNK     0       1.584  -0.065   0.140  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.468   0.311  -0.908  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.542   1.589  -1.136  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.248  -0.625  -1.694  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.993  -1.709  -1.011  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.964  -1.185  -0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.757  -2.333   0.626  0.00  0.00           C+0
HETATM   34  N   UNK     0       6.662  -1.934   1.643  0.00  0.00           N+1
HETATM   35  O   UNK     0       6.041  -1.902   2.942  0.00  0.00           O-1
HETATM   36  C   UNK     0       7.835  -1.547   1.635  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.788  -1.328   0.519  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.469  -1.507  -0.783  0.00  0.00           C+0
HETATM   39  S   UNK     0       9.961  -1.129  -1.591  0.00  0.00           S+0
HETATM   40  C   UNK     0      10.894  -0.764  -0.157  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.298  -0.345  -0.131  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.979  -0.262  -1.314  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.300   0.153  -1.339  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.946   0.489  -0.172  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.270   0.408   1.021  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.931  -0.016   1.028  0.00  0.00           C+0
HETATM   47  O   UNK     0      12.330  -0.068   2.260  0.00  0.00           O+0
HETATM   48  N   UNK     0      10.022  -0.954   0.772  0.00  0.00           N+0
HETATM   49  N   UNK     0       4.166   0.103  -2.594  0.00  0.00           N+0
HETATM   50  C   UNK     0       4.082   0.111  -3.976  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.170  -0.534  -4.552  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.713   1.354   2.054  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.897   1.895   1.625  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.966   2.214   2.979  0.00  0.00           C+0
HETATM   55  O   UNK     0       1.324   3.367   3.317  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.233   1.749   3.545  0.00  0.00           O+0
HETATM   57  H   UNK     0      -9.017   2.443   2.498  0.00  0.00           H+0
HETATM   58  H   UNK     0      -9.040   1.596   4.006  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.155   2.215   2.793  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.966   0.621   3.645  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.807   1.133   0.599  0.00  0.00           H+0
HETATM   62  H   UNK     0     -12.048   0.302   1.531  0.00  0.00           H+0
HETATM   63  H   UNK     0     -10.744  -1.443   0.505  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.620  -1.452   2.265  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.521  -1.994   1.310  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.383  -0.561   2.328  0.00  0.00           H+0
HETATM   67  H   UNK     0      -8.738   0.425  -0.340  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.870   1.649  -0.895  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.360   1.127  -2.784  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.091  -0.519  -2.217  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.693  -0.082  -4.228  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.767   0.791  -3.150  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.476  -1.294  -2.077  0.00  0.00           H+0
HETATM   74  H   UNK     0      -8.647  -1.209  -3.829  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.940  -3.636  -4.677  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.139  -4.308  -2.465  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.753   2.337  -1.062  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.197   2.489   1.767  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.443   3.675  -0.400  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.702   3.745   0.080  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.467   3.034  -2.222  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.330   0.485   1.942  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.743   1.865   0.251  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.466  -1.050   0.414  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.529  -1.127  -2.474  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.556  -2.287  -1.813  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.253  -2.417  -0.552  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.447  -0.597   0.779  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.695  -0.513  -0.474  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.146  -2.988  -0.147  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.899  -2.965   1.102  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.296  -1.303   2.647  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.529  -1.793  -1.293  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.491  -0.520  -2.238  0.00  0.00           H+0
HETATM   95  H   UNK     0      14.845   0.220  -2.261  0.00  0.00           H+0
HETATM   96  H   UNK     0      15.992   0.825  -0.169  0.00  0.00           H+0
HETATM   97  H   UNK     0      14.807   0.680   1.917  0.00  0.00           H+0
HETATM   98  H   UNK     0      11.415  -0.325   2.470  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.930   0.643  -2.095  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.762   0.645  -4.612  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.978   0.421   2.619  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.151   2.634   2.241  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.951   2.411   3.833  0.00  0.00           H+0
CONECT    1    2   57   58                                                  
CONECT    2    1    3   59   60                                             
CONECT    3    2    4   61   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   65   66                                             
CONECT    6    5    7   67                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   68                                             
CONECT   10    9   11   69   70                                             
CONECT   11   10   12   71   72                                             
CONECT   12   11   13   73   74                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   75                                                       
CONECT   15   13   16   76                                                  
CONECT   16   15                                                            
CONECT   17    9   18   77                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23   78                                             
CONECT   21   20   22   79   80                                             
CONECT   22   21   81                                                       
CONECT   23   20   24   82                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   52   83                                             
CONECT   27   26   28   84                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   49   85                                             
CONECT   31   30   32   86   87                                             
CONECT   32   31   33   88   89                                             
CONECT   33   32   34   90   91                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   92                                                  
CONECT   37   36   38   48                                                  
CONECT   38   37   39   93                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   48                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   94                                                  
CONECT   43   42   44   95                                                  
CONECT   44   43   45   96                                                  
CONECT   45   44   46   97                                                  
CONECT   46   45   47   41                                                  
CONECT   47   46   98                                                       
CONECT   48   40   37                                                       
CONECT   49   30   50   99                                                  
CONECT   50   49   51  100                                                  
CONECT   51   50                                                            
CONECT   52   26   53   54  101                                             
CONECT   53   52  102                                                       
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54  103                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    3                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    9                                                            
CONECT   69   10                                                            
CONECT   70   10                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   12                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   17                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   26                                                            
CONECT   84   27                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   36                                                            
CONECT   93   38                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   47                                                            
CONECT   99   49                                                            
CONECT  100   50                                                            
CONECT  101   52                                                            
CONECT  102   53                                                            
CONECT  103   56                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  208    0
END

RDKit          3D

103104  0  0  0  0  0  0  0  0999 V2000
   -9.2304    1.5204    2.9735 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6124    1.2278    2.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9284    0.4827    1.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3004   -0.8509    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8139   -0.8999    1.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1772   -0.1340    0.3251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7343   -0.0810    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1181   -0.7883    0.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1021    0.7263   -0.8662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9141    0.2642   -2.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0190   -0.1016   -3.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8626   -1.2913   -2.9891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2234   -2.5524   -3.2103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610   -3.0611   -4.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6389   -3.3391   -2.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6336   -3.0132   -1.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921    1.4508   -0.4888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557    1.1259    0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0081    0.0468    1.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.9980    0.8263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5357    3.0424   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1580    2.4763   -1.4434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    1.2704    1.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    0.5081    1.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4105   -0.5491    2.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8386    0.9535    0.8253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5840   -0.0649    0.1400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    0.3105   -0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.5889   -1.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.6246   -1.6943 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9927   -1.7089   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9642   -1.1845   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7570   -2.3328    0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6623   -1.9343    1.6427 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.0411   -1.9016    2.9423 O   0  0  0  0  0  1  0  0  0  0  0  0
    7.8347   -1.5466    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7880   -1.3283    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4686   -1.5067   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9611   -1.1289   -1.5915 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8936   -0.7636   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2980   -0.3451   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9785   -0.2623   -1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3003    0.1534   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9458    0.4892   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2702    0.4084    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9311   -0.0156    1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3299   -0.0679    2.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0221   -0.9535    0.7721 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.1031   -2.5942 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.1106   -3.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702   -0.5343   -4.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    1.3542    2.0544 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8972    1.8947    1.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    2.2139    2.9794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    3.3669    3.3168 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2333    1.7490    3.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0170    2.4435    2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0402    1.5957    4.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1546    2.2153    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9660    0.6210    3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8068    1.1333    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0484    0.3023    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7438   -1.4428    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6198   -1.4525    2.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5205   -1.9935    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3826   -0.5607    2.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7377    0.4253   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8705    1.6488   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3600    1.1267   -2.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0909   -0.5192   -2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929   -0.0817   -4.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7670    0.7907   -3.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4762   -1.2937   -2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6468   -1.2094   -3.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9396   -3.6365   -4.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -4.3083   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7529    2.3372   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    2.4893    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4429    3.6751   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015    3.7448    0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4675    3.0339   -2.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305    0.4851    1.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426    1.8654    0.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -1.0503    0.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288   -1.1265   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5558   -2.2868   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533   -2.4169   -0.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -0.5973    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -0.5131   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -2.9879   -0.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -2.9653    1.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2960   -1.3031    2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290   -1.7934   -1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4906   -0.5196   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8449    0.2203   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9921    0.8254   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8074    0.6804    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4150   -0.3250    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9304    0.6425   -2.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.6451   -4.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    0.4208    2.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515    2.6341    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    2.4114    3.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
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 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  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
 34 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
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 40 41  1  0
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 43 44  2  0
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 40 48  2  0
 30 49  1  0
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 26 52  1  0
 52 53  1  0
 52 54  1  0
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 54 56  1  0
 48 37  1  0
 46 41  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  3 61  1  0
  3 62  1  0
  4 63  1  0
  4 64  1  0
  5 65  1  0
  5 66  1  0
  6 67  1  0
  9 68  1  6
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 10 70  1  0
 11 71  1  0
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 12 74  1  0
 14 75  1  0
 15 76  1  0
 17 77  1  0
 20 78  1  1
 21 79  1  0
 21 80  1  0
 22 81  1  0
 23 82  1  0
 26 83  1  6
 27 84  1  0
 30 85  1  6
 31 86  1  0
 31 87  1  0
 32 88  1  0
 32 89  1  0
 33 90  1  0
 33 91  1  0
 36 92  1  0
 38 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 47 98  1  0
 49 99  1  0
 50100  1  0
 52101  1  1
 53102  1  0
 56103  1  0
M  CHG  2  34   1  35  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₃H₄₇N₉O₁₃S

Average Mass

809.8500 Da

Monoisotopic Mass

809.30140 Da

IUPAC Name

(E)-[(4S)-4-{[(1R,2R)-1-{[(1S)-1-{[(1S)-1-[(4-aminobutyl)carbamoyl]-4-(N-hydroxyformamido)butyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxy-2-hydroxyethyl]carbamoyl}-4-formamidobutyl]({[2-(2-hydroxyphenyl)-1,3-thiazol-4-yl]methylidene})oxidoazanium

Traditional Name

CAS Registry Number

Not Available

SMILES

NCCCCNC(=O)[C@H](CCCN(O)C=O)NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@H](CCC[N+]([O-])=CC1=CSC(=N1)C1=CC=CC=C1O)NC=O)[C@@H](O)C(O)=O

InChI Identifier

InChI=1S/C33H47N9O13S/c34-11-3-4-12-35-28(48)23(9-6-14-42(55)19-45)38-30(50)24(16-43)39-31(51)26(27(47)33(52)53)40-29(49)22(36-18-44)8-5-13-41(54)15-20-17-56-32(37-20)21-7-1-2-10-25(21)46/h1-2,7,10,15,17-19,22-24,26-27,43,46-47,55H,3-6,8-9,11-14,16,34H2,(H,35,48)(H,36,44)(H,38,50)(H,39,51)(H,40,49)(H,52,53)/t22-,23-,24-,26+,27+/m0/s1

InChI Key

JCAYZDYYSWPVML-HDITXSAISA-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
Burkholderia thailandensis	NPAtlas	30375753

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	-2.4	ALOGPS
logP	-9.1	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	3.18	ChemAxon
pKa (Strongest Basic)	9.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	349.01 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	207.62 m³·mol⁻¹	ChemAxon
Polarizability	81.87 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

NPA025653

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

146682142

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Trottmann F, Franke J, Ishida K, Garcia-Altares M, Hertweck C: A Pair of Bacterial Siderophores Releases and Traps an Intercellular Signal Molecule: An Unusual Case of Natural Nitrone Bioconjugation. Angew Chem Int Ed Engl. 2019 Jan 2;58(1):200-204. doi: 10.1002/anie.201811131. Epub 2018 Dec 4. [PubMed:30375753 ]

Showing NP-Card for Malleonitrone (NP0018852)

MOL for NP0018852 (Malleonitrone)

3D MOL for NP0018852 (Malleonitrone)

3D SDF for NP0018852 (Malleonitrone)

3D-SDF for NP0018852 (Malleonitrone)

PDB for NP0018852 (Malleonitrone)

3D PDB for NP0018852 (Malleonitrone)

SMILES for NP0018852 (Malleonitrone)

INCHI for NP0018852 (Malleonitrone)

Structure for NP0018852 (Malleonitrone)

3D Structure for NP0018852 (Malleonitrone)