NP-MRD: Showing NP-Card for Aeruginoside 126B (NP0007083)

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Record Information

Version

1.0

Created at

2020-12-09 03:58:32 UTC

Updated at

2021-07-15 16:56:36 UTC

NP-MRD ID

NP0007083

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginoside 126B

Provided By

NPAtlas

Description

Aeruginoside 126B is found in Planktothrix and Planktothrix agardhii. It was first documented in 2007 (PMID: 17524987). Based on a literature review very few articles have been published on Aeruginoside 126B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

103106  0  0  0  0            999 V2000
   -2.9638   -3.6875    2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -3.3785    1.9574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7399   -4.5230    2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -3.2107    0.6163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4245   -2.1637   -0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8455   -2.2729   -0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -2.4136   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119093D          

103106  0  0  0  0            999 V2000
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  5 18  1  0  0  0  0
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 17 12  1  0  0  0  0
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  1 50  1  0  0  0  0
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  1 52  1  0  0  0  0
  2 53  1  1  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  3 56  1  0  0  0  0
  4 57  1  0  0  0  0
  4 58  1  0  0  0  0
  5 59  1  6  0  0  0
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  9 61  1  1  0  0  0
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 47100  1  0  0  0  0
 48101  1  0  0  0  0
 48102  1  0  0  0  0
 49103  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0007083

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N1[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])[C@]2([H])C([H])([H])C([H])([H])[C@@]([H])(O[C@@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])([H])[C@]12[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54N6O9/c1-19(2)14-23(39-31(46)26(41)15-20-8-4-3-5-9-20)32(47)40-24-17-22(49-33-29(44)28(43)27(42)18-48-33)11-10-21(24)16-25(40)30(45)37-12-6-7-13-38-34(35)36/h3-5,8-9,19,21-29,33,41-44H,6-7,10-18H2,1-2H3,(H,37,45)(H,39,46)(H4,35,36,38)/t21-,22+,23+,24-,25-,26+,27+,28-,29+,33+/m0/s1

> <INCHI_KEY>
JUHSPAYJBZKQRH-IBWPONKNSA-N

> <FORMULA>
C34H54N6O9

> <MOLECULAR_WEIGHT>
690.839

> <EXACT_MASS>
690.395227343

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.28874089663385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aS,6R,7aS)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2R)-2-[(2R)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydro-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.3509329380951802

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.509387221565959

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.984525058631522

> <JCHEM_PKA_STRONGEST_BASIC>
11.195152745828866

> <JCHEM_POLAR_SURFACE_AREA>
242.28999999999996

> <JCHEM_REFRACTIVITY>
178.30669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3aS,6R,7aS)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2R)-2-[(2R)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydroindole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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 48101  1  0
 48102  1  0
 49103  1  6
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -2.964  -3.688   2.093  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.528  -3.378   1.957  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.740  -4.523   2.627  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.951  -3.211   0.616  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.425  -2.164  -0.296  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.845  -2.273  -0.633  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.294  -2.414  -1.976  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.460  -2.452  -2.928  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.729  -2.515  -2.323  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.921  -2.427  -3.699  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.594  -1.493  -1.646  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.001  -1.577  -2.010  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.540  -0.857  -3.038  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.879  -0.940  -3.392  0.00  0.00           C+0
HETATM   15  C   UNK     0      -9.712  -1.771  -2.695  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.198  -2.515  -1.647  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.857  -2.407  -1.321  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.060  -0.770   0.009  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.903  -0.033   0.540  0.00  0.00           O+0
HETATM   20  N   UNK     0       0.223  -0.205  -0.282  0.00  0.00           N+0
HETATM   21  C   UNK     0       1.368  -0.859  -0.858  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.301  -1.519   0.048  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.241  -1.367   1.274  0.00  0.00           O+0
HETATM   24  N   UNK     0       3.292  -2.361  -0.550  0.00  0.00           N+0
HETATM   25  C   UNK     0       4.245  -3.048   0.251  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.193  -2.131   0.997  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.947  -1.367  -0.092  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.923  -0.408   0.483  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.919  -1.091   1.275  0.00  0.00           N+0
HETATM   30  C   UNK     0       9.055  -1.393   0.700  0.00  0.00           C+0
HETATM   31  N   UNK     0       9.309  -1.065  -0.652  0.00  0.00           N+0
HETATM   32  N   UNK     0      10.055  -2.054   1.462  0.00  0.00           N+0
HETATM   33  C   UNK     0       2.096   0.224  -1.605  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.847   1.442  -0.823  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.958   1.806   0.084  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.600   3.124   0.732  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.268   3.035   1.385  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.476   4.030   0.766  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.112   5.056   1.587  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.656   6.282   1.201  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.179   6.774   0.004  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.282   6.645  -0.221  0.00  0.00           C+0
HETATM   43  O   UNK     0      -1.540   6.727  -1.594  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.862   5.313   0.223  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.228   5.344   0.130  0.00  0.00           O+0
HETATM   46  C   UNK     0      -1.391   5.127   1.673  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.919   4.024   2.278  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.581   1.696   1.303  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.555   1.173  -0.096  0.00  0.00           C+0
HETATM   50  H   UNK     0      -3.362  -4.291   1.251  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.611  -2.827   2.378  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.084  -4.386   2.978  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.322  -2.490   2.642  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.920  -4.555   3.719  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.319  -4.476   2.357  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.149  -5.484   2.214  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.152  -3.223   0.735  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.135  -4.203   0.075  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.905  -2.346  -1.291  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.602  -2.248   0.082  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.128  -3.520  -1.958  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.978  -1.490  -4.007  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.179  -0.475  -1.830  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.436  -1.640  -0.529  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.944  -0.167  -3.650  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.278  -0.346  -4.219  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.773  -1.836  -2.972  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.860  -3.157  -1.112  0.00  0.00           H+0
HETATM   69  H   UNK     0      -7.532  -3.023  -0.490  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.023  -1.580  -1.673  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.341  -2.499  -1.586  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.724  -3.665   1.030  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.873  -3.766  -0.339  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.702  -1.393   1.636  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.898  -2.736   1.608  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.446  -2.159  -0.705  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.176  -0.829  -0.670  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.440   0.113  -0.356  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.435   0.353   1.141  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.825  -1.657  -1.370  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.928  -0.288  -0.918  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.896  -3.022   1.777  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.965  -1.564   1.710  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.736   0.298  -2.669  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.202   0.030  -1.595  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.741   2.294  -1.565  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.874   1.949  -0.554  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.197   1.081   0.878  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.400   3.291   1.493  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.707   3.969   0.018  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.365   3.342   2.440  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.517   4.862   2.596  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.426   7.877  -0.002  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.725   6.363  -0.885  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.903   7.457   0.239  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.509   6.926  -1.699  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.373   4.532  -0.426  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.527   4.479  -0.302  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.616   6.074   2.217  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.878   3.957   2.039  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.073   0.961   1.957  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.450   1.822   1.665  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.234   1.760  -0.661  0.00  0.00           H+0
CONECT    1    2   50   51   52                                             
CONECT    2    1    3    4   53                                             
CONECT    3    2   54   55   56                                             
CONECT    4    2    5   57   58                                             
CONECT    5    4    6   18   59                                             
CONECT    6    5    7   60                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11   61                                             
CONECT   10    9   62                                                       
CONECT   11    9   12   63   64                                             
CONECT   12   11   13   17                                                  
CONECT   13   12   14   65                                                  
CONECT   14   13   15   66                                                  
CONECT   15   14   16   67                                                  
CONECT   16   15   17   68                                                  
CONECT   17   16   12   69                                                  
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   49                                                  
CONECT   21   20   22   33   70                                             
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   71                                                  
CONECT   25   24   26   72   73                                             
CONECT   26   25   27   74   75                                             
CONECT   27   26   28   76   77                                             
CONECT   28   27   29   78   79                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   80   81                                                  
CONECT   32   30   82   83                                                  
CONECT   33   21   34   84   85                                             
CONECT   34   33   35   49   86                                             
CONECT   35   34   36   87   88                                             
CONECT   36   35   37   89   90                                             
CONECT   37   36   38   48   91                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   46   92                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   93   94                                             
CONECT   42   41   43   44   95                                             
CONECT   43   42   96                                                       
CONECT   44   42   45   46   97                                             
CONECT   45   44   98                                                       
CONECT   46   44   47   39   99                                             
CONECT   47   46  100                                                       
CONECT   48   37   49  101  102                                             
CONECT   49   48   20   34  103                                             
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   21                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   49                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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   -1.5277   -3.3785    1.9574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7399   -4.5230    2.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509   -3.2107    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4245   -2.1637   -0.2956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8455   -2.2729   -0.6332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -2.4136   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4599   -2.4518   -2.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285   -2.5155   -2.3231 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9207   -2.4268   -3.6989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -1.4932   -1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0009   -1.5771   -2.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6560    6.2819    1.2012 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1519   -3.2232    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9053   -2.3456   -1.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1276   -3.5201   -1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8732   -3.7658   -0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7016   -1.3933    1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -2.7364    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4464   -2.1593   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4403    0.1130   -0.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    0.3526    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8252   -1.6573   -1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9283   -0.2883   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8957   -3.0217    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9653   -1.5637    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358    0.2979   -2.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    0.0303   -1.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8735    1.9488   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    1.0810    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    3.2910    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7072    3.9688    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    3.3425    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166    4.8624    2.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256    7.8773   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253    6.3634   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    7.4574    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    6.9265   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    4.5325   -0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6156    6.0743    2.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    3.9565    2.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    0.9612    1.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4498    1.8224    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344    1.7598   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3AS,6R,7as)-N-(4-carbamimidamidobutyl)-1-[(2R)-2-{[(2R)-1,2-dihydroxy-3-phenylpropylidene]amino}-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydro-1H-indole-2-carboximidate	Generator

Chemical Formula

C₃₄H₅₄N₆O₉

Average Mass

690.8390 Da

Monoisotopic Mass

690.39523 Da

IUPAC Name

(2S,3aS,6R,7aS)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2R)-2-[(2R)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydro-1H-indole-2-carboxamide

Traditional Name

(2S,3aS,6R,7aS)-N-{4-[(diaminomethylidene)amino]butyl}-1-[(2R)-2-[(2R)-2-hydroxy-3-phenylpropanamido]-4-methylpentanoyl]-6-{[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}-octahydroindole-2-carboxamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H](NC(=O)[C@H](O)CC1=CC=CC=C1)C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C34H54N6O9/c1-19(2)14-23(39-31(46)26(41)15-20-8-4-3-5-9-20)32(47)40-24-17-22(49-33-29(44)28(43)27(42)18-48-33)11-10-21(24)16-25(40)30(45)37-12-6-7-13-38-34(35)36/h3-5,8-9,19,21-29,33,41-44H,6-7,10-18H2,1-2H3,(H,37,45)(H,39,46)(H4,35,36,38)/t21-,22+,23+,24-,25-,26+,27+,28-,29+,33+/m0/s1

InChI Key

JUHSPAYJBZKQRH-IBWPONKNSA-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
Planktothrix	NPAtlas	17524987
Planktothrix agardhii	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	-0.33	ALOGPS
logP	-1.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	11.2	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	242.29 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	178.31 m³·mol⁻¹	ChemAxon
Polarizability	74.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA008514

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437260

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585477

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ishida K, Christiansen G, Yoshida WY, Kurmayer R, Welker M, Valls N, Bonjoch J, Hertweck C, Borner T, Hemscheidt T, Dittmann E: Biosynthesis and structure of aeruginoside 126A and 126B, cyanobacterial peptide glycosides bearing a 2-carboxy-6-hydroxyoctahydroindole moiety. Chem Biol. 2007 May;14(5):565-576. doi: 10.1016/j.chembiol.2007.04.006. [PubMed:17524987 ]

Showing NP-Card for Aeruginoside 126B (NP0007083)

MOL for NP0007083 (Aeruginoside 126B)

3D MOL for NP0007083 (Aeruginoside 126B)

3D SDF for NP0007083 (Aeruginoside 126B)

3D-SDF for NP0007083 (Aeruginoside 126B)

PDB for NP0007083 (Aeruginoside 126B)

3D PDB for NP0007083 (Aeruginoside 126B)

SMILES for NP0007083 (Aeruginoside 126B)

INCHI for NP0007083 (Aeruginoside 126B)

Structure for NP0007083 (Aeruginoside 126B)

3D Structure for NP0007083 (Aeruginoside 126B)