NP-MRD: Showing NP-Card for Emericellamide B (NP0006949)

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Record Information

Version

2.0

Created at

2020-12-09 03:52:01 UTC

Updated at

2021-07-15 16:56:14 UTC

NP-MRD ID

NP0006949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emericellamide B

Provided By

NPAtlas

Description

Emericellamide B is found in Emericella sp. and Salinispora arenicola. Based on a literature review very few articles have been published on emericellamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

107107  0  0  0  0            999 V2000
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    9.6157   -1.7892   -0.3355 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7536    0.5114   -0.6217 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1630    0.1786    0.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119083D          

107107  0  0  0  0            999 V2000
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 46107  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1

> <INCHI_KEY>
MBENBNLUEFQFSL-BFKPYXRSSA-N

> <FORMULA>
C34H61N5O7

> <MOLECULAR_WEIGHT>
651.89

> <EXACT_MASS>
651.457099324

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
73.51178529641788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.9971925249999973

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.197707060422717

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.764057675580911

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6484614110938178

> <JCHEM_POLAR_SURFACE_AREA>
171.79999999999998

> <JCHEM_REFRACTIVITY>
174.95990000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,18R,19R)-12-isopropyl-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
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 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21 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  1  0
 28 30  1  0
 26 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 45 46  1  0
 45 12  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  1
  8 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  6
 11 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  1
 16 71  1  6
 17 72  1  0
 17 73  1  0
 17 74  1  0
 18 75  1  0
 21 76  1  6
 22 77  1  0
 22 78  1  0
 22 79  1  0
 23 80  1  0
 26 81  1  6
 27 82  1  0
 27 83  1  0
 28 84  1  6
 29 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 30 90  1  0
 31 91  1  0
 34 92  1  6
 35 93  1  6
 36 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 37 99  1  0
 38100  1  0
 41101  1  0
 41102  1  0
 42103  1  0
 45104  1  6
 46105  1  0
 46106  1  0
 46107  1  0
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      10.886  -0.973  -0.307  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.616  -1.789  -0.336  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.461  -1.042  -0.968  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.239   0.205  -0.137  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.129   1.052  -0.616  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.754   0.511  -0.622  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.163   0.179   0.716  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.885  -0.834   1.535  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.736  -0.350   0.556  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.872   0.658  -0.081  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.905   1.886   0.850  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.410   0.256  -0.151  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.619   1.171  -0.759  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.485   2.364  -1.264  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.801   2.627  -2.488  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.032   3.618  -0.596  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.145   4.566  -0.537  0.00  0.00           C+0
HETATM   18  N   UNK     0      -0.606   3.380   0.691  0.00  0.00           N+0
HETATM   19  C   UNK     0      -1.489   2.381   1.083  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.181   1.672   2.106  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.787   2.014   0.450  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.018   2.755  -0.846  0.00  0.00           C+0
HETATM   23  N   UNK     0      -3.858   2.246   1.381  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.830   1.313   1.767  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.165   1.129   2.960  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.527   0.476   0.724  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.621   1.364   0.185  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.468   0.775  -0.882  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.484   1.871  -1.266  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.325  -0.342  -0.308  0.00  0.00           C+0
HETATM   31  N   UNK     0      -5.997  -0.749   1.297  0.00  0.00           N+0
HETATM   32  C   UNK     0      -5.466  -1.982   0.885  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.201  -3.027   1.003  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.121  -2.216   0.316  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.203  -2.948  -1.014  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.000  -2.159  -2.039  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.839  -4.306  -0.893  0.00  0.00           C+0
HETATM   38  N   UNK     0      -3.411  -3.134   1.214  0.00  0.00           N+0
HETATM   39  C   UNK     0      -2.014  -3.073   1.452  0.00  0.00           C+0
HETATM   40  O   UNK     0      -1.435  -4.120   1.851  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.212  -1.824   1.247  0.00  0.00           C+0
HETATM   42  N   UNK     0       0.197  -2.162   1.311  0.00  0.00           N+0
HETATM   43  C   UNK     0       1.100  -2.197   0.244  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.884  -3.180   0.120  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.180  -1.098  -0.778  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.083  -1.441  -1.907  0.00  0.00           C+0
HETATM   47  H   UNK     0      11.102  -0.494  -1.260  0.00  0.00           H+0
HETATM   48  H   UNK     0      10.775  -0.244   0.548  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.703  -1.652   0.006  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.765  -2.777  -0.813  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.333  -1.976   0.721  0.00  0.00           H+0
HETATM   52  H   UNK     0       7.605  -1.722  -1.010  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.809  -0.732  -1.985  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.188   0.813  -0.315  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.269  -0.029   0.922  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.107   1.963   0.066  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.374   1.523  -1.617  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.107   1.362  -1.015  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.586  -0.293  -1.373  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.150   1.151   1.277  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.457  -1.590   1.011  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.451  -0.314   2.369  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.120  -1.432   2.139  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.861  -1.291  -0.018  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.313  -0.629   1.538  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.228   0.952  -1.072  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.514   2.699   0.405  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.287   1.592   1.876  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.908   2.280   1.048  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.146   0.090   0.952  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.764   4.136  -1.284  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.895   5.593  -0.882  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.008   4.223  -1.148  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.498   4.581   0.522  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.305   4.075   1.452  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.738   0.942   0.174  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.057   3.849  -0.677  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.377   2.415  -1.655  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.066   2.494  -1.178  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.916   3.214   1.823  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.829   0.250  -0.093  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.208   2.330  -0.162  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.320   1.659   1.026  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.962   0.488  -1.801  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.297   1.458  -1.871  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.814   2.304  -0.293  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.899   2.670  -1.769  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.619  -0.137   0.732  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.306  -0.359  -0.876  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.886  -1.329  -0.500  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.742  -0.796   2.039  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.533  -1.294   0.166  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.198  -3.095  -1.452  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.374  -1.517  -2.659  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.692  -1.518  -1.468  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.644  -2.841  -2.636  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.950  -4.279  -0.949  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.533  -4.877  -1.819  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.497  -4.895  -0.040  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.004  -3.853   1.682  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.407  -1.129   2.100  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.503  -1.293   0.334  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.564  -2.408   2.277  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.130  -1.076  -1.201  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.837  -0.684  -2.178  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.527  -1.629  -2.875  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.565  -2.445  -1.705  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   50   51                                             
CONECT    3    2    4   52   53                                             
CONECT    4    3    5   54   55                                             
CONECT    5    4    6   56   57                                             
CONECT    6    5    7   58   59                                             
CONECT    7    6    8    9   60                                             
CONECT    8    7   61   62   63                                             
CONECT    9    7   10   64   65                                             
CONECT   10    9   11   12   66                                             
CONECT   11   10   67   68   69                                             
CONECT   12   10   13   45   70                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   71                                             
CONECT   17   16   72   73   74                                             
CONECT   18   16   19   75                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   76                                             
CONECT   22   21   77   78   79                                             
CONECT   23   21   24   80                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31   81                                             
CONECT   27   26   28   82   83                                             
CONECT   28   27   29   30   84                                             
CONECT   29   28   85   86   87                                             
CONECT   30   28   88   89   90                                             
CONECT   31   26   32   91                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38   92                                             
CONECT   35   34   36   37   93                                             
CONECT   36   35   94   95   96                                             
CONECT   37   35   97   98   99                                             
CONECT   38   34   39  100                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42  101  102                                             
CONECT   42   41   43  103                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   12  104                                             
CONECT   46   45  105  106  107                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    2                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    8                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   17                                                            
CONECT   74   17                                                            
CONECT   75   18                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   23                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   36                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
CONECT  107   46                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  214    0
END

RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
   10.8860   -0.9730   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6157   -1.7892   -0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4611   -1.0421   -0.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2391    0.2051   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287    1.0524   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    0.5114   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630    0.1786    0.7156 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8848   -0.8338    1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -0.3503    0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715    0.6578   -0.0814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9053    1.8858    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4104    0.2563   -0.1514 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6192    1.1713   -0.7587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    2.3638   -1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    2.6272   -2.4878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0318    3.6183   -0.5962 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1454    4.5664   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6059    3.3803    0.6910 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4891    2.3809    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811    1.6719    2.1060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    2.0141    0.4501 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0181    2.7548   -0.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580    2.2458    1.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    1.3135    1.7667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    1.1292    2.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    0.4762    0.7239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.6214    1.3641    0.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4676    0.7750   -0.8819 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4840    1.8713   -1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3249   -0.3419   -0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9971   -0.7494    1.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4665   -1.9825    0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2011   -3.0268    1.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -2.2162    0.3155 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2034   -2.9478   -1.0136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0002   -2.1595   -2.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386   -4.3055   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -3.1340    1.2142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137   -3.0732    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -4.1195    1.8508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2122   -1.8240    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1969   -2.1623    1.3110 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -2.1972    0.2440 C   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

Not Available

Chemical Formula

C₃₄H₆₁N₅O₇

Average Mass

651.8900 Da

Monoisotopic Mass

651.45710 Da

IUPAC Name

(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6S,9S,12S,18R,19R)-12-isopropyl-3,6,18-trimethyl-19-[(2S,4S)-4-methyldecan-2-yl]-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCCCCC[C@H](C)C[C@H](C)[C@H]1OC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C)C(C)C

InChI Identifier

InChI=1S/C34H61N5O7/c1-11-12-13-14-15-21(6)17-22(7)29-23(8)30(41)35-18-27(40)39-28(20(4)5)33(44)38-26(16-19(2)3)32(43)36-24(9)31(42)37-25(10)34(45)46-29/h19-26,28-29H,11-18H2,1-10H3,(H,35,41)(H,36,43)(H,37,42)(H,38,44)(H,39,40)/t21-,22-,23+,24-,25-,26-,28-,29+/m0/s1

InChI Key

MBENBNLUEFQFSL-BFKPYXRSSA-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
Emericella sp.	NPAtlas	17323993
Salinispora arenicola	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	4.06	ALOGPS
logP	4	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	174.96 m³·mol⁻¹	ChemAxon
Polarizability	73.51 Å³	ChemAxon
Number of Rings	1	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

NPA010689

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17343788

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16216152

PDB ID

Not Available

ChEBI ID

64374

Good Scents ID

Not Available

References

General References

Showing NP-Card for Emericellamide B (NP0006949)

MOL for NP0006949 (Emericellamide B)

3D MOL for NP0006949 (Emericellamide B)

3D SDF for NP0006949 (Emericellamide B)

3D-SDF for NP0006949 (Emericellamide B)

PDB for NP0006949 (Emericellamide B)

3D PDB for NP0006949 (Emericellamide B)

SMILES for NP0006949 (Emericellamide B)

INCHI for NP0006949 (Emericellamide B)

Structure for NP0006949 (Emericellamide B)

3D Structure for NP0006949 (Emericellamide B)