NP-MRD: Showing NP-Card for Sulfobacin B (NP0022284)

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Record Information

Version

2.0

Created at

2021-01-06 07:29:43 UTC

Updated at

2021-07-15 17:38:37 UTC

NP-MRD ID

NP0022284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sulfobacin B

Provided By

NPAtlas

Description

Sulfobacin B is found in Chryseobacterium and Chryseobacterium sp. NR 2993. Based on a literature review very few articles have been published on N-(13-methyl-tetradecanoyl)-capnine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108063D          

104103  0  0  0  0            999 V2000
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   11.8747    0.2392    0.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108063D          

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  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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  1 42  1  0  0  0  0
  2 43  1  6  0  0  0
  3 44  1  0  0  0  0
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 38100  1  0  0  0  0
 38101  1  0  0  0  0
 39102  1  0  0  0  0
 39103  1  0  0  0  0
 39104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022284

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1

> <INCHI_KEY>
JICKJYGLSKDGIC-IOWSJCHKSA-N

> <FORMULA>
C32H65NO5S

> <MOLECULAR_WEIGHT>
575.93

> <EXACT_MASS>
575.458345371

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
70.77240891776401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecane-1-sulfonic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
8.806506795248033

> <ALOGPS_LOGS>
-6.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.151905367894177

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5179383227690382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1665681782685078

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
163.9003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.85e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104103  0  0  0  0  0  0  0  0999 V2000
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 37 98  1  6
 38 99  1  0
 38100  1  0
 38101  1  0
 39102  1  0
 39103  1  0
 39104  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      12.542  -1.047   1.362  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.875   0.239   0.998  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.211   1.289   2.022  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.356   0.060   0.924  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.888  -0.397   2.271  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.375  -0.611   2.335  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.698   0.699   2.044  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.208   0.619   2.101  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.707  -0.364   1.066  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.178  -0.421   1.115  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.648  -1.388   0.110  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.029  -1.031  -1.314  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.489  -2.031  -2.284  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.017  -2.141  -2.268  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.354  -0.893  -2.653  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.990   0.129  -2.942  0.00  0.00           O+0
HETATM   17  N   UNK     0      -0.072  -0.805  -2.715  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.739   0.406  -3.092  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.211   0.269  -4.510  0.00  0.00           C+0
HETATM   20  S   UNK     0      -2.331  -1.052  -4.794  0.00  0.00           S+0
HETATM   21  O   UNK     0      -3.649  -0.910  -4.128  0.00  0.00           O+0
HETATM   22  O   UNK     0      -2.600  -1.103  -6.301  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.625  -2.526  -4.385  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.889   0.778  -2.142  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.508   1.931  -2.543  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.385   0.790  -0.757  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.171   1.129   0.408  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.349   0.479   0.935  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.690   0.397   0.391  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.980  -0.209  -0.907  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.468  -0.326  -1.246  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.098   1.023  -1.274  0.00  0.00           C+0
HETATM   33  C   UNK     0      -8.555   0.832  -1.659  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.308  -0.034  -0.687  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.294   0.604   0.659  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.040  -0.203   1.700  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.969   0.549   3.015  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.702  -0.207   4.114  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.548   0.856   3.411  0.00  0.00           C+0
HETATM   40  H   UNK     0      11.867  -1.926   1.254  0.00  0.00           H+0
HETATM   41  H   UNK     0      13.412  -1.234   0.683  0.00  0.00           H+0
HETATM   42  H   UNK     0      12.906  -1.067   2.408  0.00  0.00           H+0
HETATM   43  H   UNK     0      12.251   0.619   0.019  0.00  0.00           H+0
HETATM   44  H   UNK     0      11.419   2.079   1.985  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.156   1.810   1.728  0.00  0.00           H+0
HETATM   46  H   UNK     0      12.369   0.892   3.035  0.00  0.00           H+0
HETATM   47  H   UNK     0      10.197  -0.761   0.173  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.932   1.000   0.568  0.00  0.00           H+0
HETATM   49  H   UNK     0      10.133   0.377   3.018  0.00  0.00           H+0
HETATM   50  H   UNK     0      10.353  -1.367   2.493  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.171  -0.944   3.373  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.076  -1.418   1.638  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.976   1.021   1.008  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.030   1.494   2.772  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.753   1.621   1.926  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.874   0.245   3.110  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.130  -1.358   1.277  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.079   0.013   0.088  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.735   0.570   0.995  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.913  -0.786   2.136  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.526  -1.357   0.212  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.004  -2.419   0.342  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.159  -1.073  -1.326  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.743  -0.021  -1.587  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.964  -3.036  -2.098  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.814  -1.701  -3.307  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.672  -2.432  -1.237  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.709  -2.972  -2.973  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.633  -1.653  -2.474  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.020   1.257  -3.085  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.280   0.021  -5.104  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.567   1.216  -4.947  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.929  -2.716  -5.086  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.580  -0.082  -2.267  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.979   2.417  -1.848  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.436   1.460  -0.767  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.867  -0.222  -0.530  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.343   2.300   0.436  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.404   1.110   1.305  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.002  -0.610   1.231  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.505   0.895   2.028  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.351  -0.140   1.168  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.167   1.451   0.429  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.505  -1.167  -1.098  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.641   0.528  -1.705  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.496  -0.740  -2.279  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.921  -0.972  -0.487  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.642   1.676  -2.031  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.015   1.547  -0.307  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.026   1.847  -1.637  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.557   0.416  -2.689  0.00  0.00           H+0
HETATM   92  H   UNK     0     -10.361  -0.081  -1.058  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.945  -1.083  -0.684  0.00  0.00           H+0
HETATM   94  H   UNK     0      -9.862   1.571   0.575  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.308   0.816   1.066  0.00  0.00           H+0
HETATM   96  H   UNK     0     -11.060  -0.443   1.405  0.00  0.00           H+0
HETATM   97  H   UNK     0      -9.500  -1.171   1.851  0.00  0.00           H+0
HETATM   98  H   UNK     0     -10.505   1.535   2.938  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.070  -1.000   4.566  0.00  0.00           H+0
HETATM  100  H   UNK     0     -11.103   0.517   4.875  0.00  0.00           H+0
HETATM  101  H   UNK     0     -11.612  -0.632   3.612  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.222   1.873   3.055  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.421   0.883   4.517  0.00  0.00           H+0
HETATM  104  H   UNK     0      -7.870   0.119   2.932  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3    4   43                                             
CONECT    3    2   44   45   46                                             
CONECT    4    2    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    7   51   52                                             
CONECT    7    6    8   53   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   59   60                                             
CONECT   11   10   12   61   62                                             
CONECT   12   11   13   63   64                                             
CONECT   13   12   14   65   66                                             
CONECT   14   13   15   67   68                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   69                                                  
CONECT   18   17   19   24   70                                             
CONECT   19   18   20   71   72                                             
CONECT   20   19   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   73                                                       
CONECT   24   18   25   26   74                                             
CONECT   25   24   75                                                       
CONECT   26   24   27   76   77                                             
CONECT   27   26   28   78   79                                             
CONECT   28   27   29   80   81                                             
CONECT   29   28   30   82   83                                             
CONECT   30   29   31   84   85                                             
CONECT   31   30   32   86   87                                             
CONECT   32   31   33   88   89                                             
CONECT   33   32   34   90   91                                             
CONECT   34   33   35   92   93                                             
CONECT   35   34   36   94   95                                             
CONECT   36   35   37   96   97                                             
CONECT   37   36   38   39   98                                             
CONECT   38   37   99  100  101                                             
CONECT   39   37  102  103  104                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   11                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   30                                                            
CONECT   85   30                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   39                                                            
CONECT  103   39                                                            
CONECT  104   39                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  206    0
END

RDKit          3D

104103  0  0  0  0  0  0  0  0999 V2000
   12.5424   -1.0466    1.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8747    0.2392    0.9983 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2112    1.2893    2.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3562    0.0603    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8879   -0.3973    2.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -0.6109    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6984    0.6991    2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077    0.6187    2.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7069   -0.3637    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -0.4210    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478   -1.3881    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0286   -1.0307   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4885   -2.0313   -2.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0168   -2.1406   -2.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540   -0.8929   -2.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905    0.1292   -2.9417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724   -0.8054   -2.7149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393    0.4061   -3.0920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2110    0.2685   -4.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.0523   -4.7944 S   0  0  1  0  0  6  0  0  0  0  0  0
   -3.6491   -0.9096   -4.1277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -1.1029   -6.3005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -2.5256   -4.3852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889    0.7778   -2.1415 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5076    1.9309   -2.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    0.7903   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1710    1.1291    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3488    0.4786    0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    0.3969    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -0.2086   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4682   -0.3255   -1.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0976    1.0227   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5552    0.8319   -1.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3081   -0.0341   -0.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2937    0.6042    0.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0400   -0.2032    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9686    0.5491    3.0147 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.7024   -0.2070    4.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5484    0.8563    3.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8665   -1.9256    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4124   -1.2335    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9061   -1.0665    2.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2514    0.6186    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4192    2.0792    1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1564    1.8096    1.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693    0.8921    3.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1968   -0.7613    0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9323    0.9997    0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330    0.3771    3.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3530   -1.3670    2.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1707   -0.9439    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0763   -1.4181    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9756    1.0206    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    1.4940    2.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7535    1.6209    1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8738    0.2450    3.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1299   -1.3581    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    0.0133    0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    0.5703    0.9946 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
3-Hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecanesulfonic acid	MeSH

Chemical Formula

C₃₂H₆₅NO₅S

Average Mass

575.9300 Da

Monoisotopic Mass

575.45835 Da

IUPAC Name

(2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecane-1-sulfonic acid

Traditional Name

(2R,3R)-3-hydroxy-15-methyl-2-(13-methyltetradecanamido)hexadecane-1-sulfonic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC[C@@H](O)[C@H](CS(O)(=O)=O)NC(=O)CCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C32H65NO5S/c1-28(2)23-19-15-11-7-5-9-13-17-21-25-31(34)30(27-39(36,37)38)33-32(35)26-22-18-14-10-6-8-12-16-20-24-29(3)4/h28-31,34H,5-27H2,1-4H3,(H,33,35)(H,36,37,38)/t30-,31+/m0/s1

InChI Key

JICKJYGLSKDGIC-IOWSJCHKSA-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
Chryseobacterium	NPAtlas	7592056
Chryseobacterium sp. NR 2993	Bacteria	KNApSAcK

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	5.46	ALOGPS
logP	8.81	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Acidic)	-0.52	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	163.9 m³·mol⁻¹	ChemAxon
Polarizability	70.77 Å³	ChemAxon
Number of Rings	0	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

NPA009842

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8183902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10008322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sulfobacin B (NP0022284)

MOL for NP0022284 (Sulfobacin B)

3D MOL for NP0022284 (Sulfobacin B)

3D SDF for NP0022284 (Sulfobacin B)

3D-SDF for NP0022284 (Sulfobacin B)

PDB for NP0022284 (Sulfobacin B)

3D PDB for NP0022284 (Sulfobacin B)

SMILES for NP0022284 (Sulfobacin B)

INCHI for NP0022284 (Sulfobacin B)

Structure for NP0022284 (Sulfobacin B)

3D Structure for NP0022284 (Sulfobacin B)