NP-MRD: Showing NP-Card for Emericellamide A (NP0006948)

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Record Information

Version

2.0

Created at

2020-12-09 03:51:58 UTC

Updated at

2021-07-15 16:56:14 UTC

NP-MRD ID

NP0006948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Emericellamide A

Provided By

NPAtlas

Description

Emericellamide A is found in Emericella sp. and Salinispora arenicola. Emericellamide A was first documented in 2008 (PMID: 18559263). Based on a literature review a small amount of articles have been published on emericellamide A (PMID: 31726858) (PMID: 26184239).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012119083D          

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 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 14 65  1  0  0  0  0
 15 66  1  0  0  0  0
 18 67  1  1  0  0  0
 19 68  1  0  0  0  0
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 19 70  1  0  0  0  0
 20 71  1  0  0  0  0
 23 72  1  6  0  0  0
 24 73  1  0  0  0  0
 24 74  1  0  0  0  0
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 26 76  1  0  0  0  0
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 28 82  1  0  0  0  0
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 32 84  1  6  0  0  0
 33 85  1  0  0  0  0
 33 86  1  0  0  0  0
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 34 88  1  0  0  0  0
 34 89  1  0  0  0  0
 34 90  1  0  0  0  0
 35 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 39 94  1  0  0  0  0
 42 95  1  1  0  0  0
 43 96  1  0  0  0  0
 43 97  1  0  0  0  0
 43 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006948

> <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])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t19-,20+,21-,22-,23-,25-,26+/m0/s1

> <INCHI_KEY>
QURRTAYEASAREY-OOVPVTRWSA-N

> <FORMULA>
C31H55N5O7

> <MOLECULAR_WEIGHT>
609.809

> <EXACT_MASS>
609.410149131

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.81603883363775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.821036098666665

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.242631737848964

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.765492095931382

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6484585364459994

> <JCHEM_POLAR_SURFACE_AREA>
171.79999999999998

> <JCHEM_REFRACTIVITY>
161.20930000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1  2  1  0
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 18 19  1  0
 18 20  1  0
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 23 24  1  0
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 31 35  1  0
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 40 42  1  0
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 42  9  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
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  3 50  1  0
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  5 54  1  0
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  6 56  1  0
  7 57  1  6
  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  1
 13 62  1  6
 14 63  1  0
 14 64  1  0
 14 65  1  0
 15 66  1  0
 18 67  1  1
 19 68  1  0
 19 69  1  0
 19 70  1  0
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 31 83  1  1
 32 84  1  6
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 34 89  1  0
 34 90  1  0
 35 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 42 95  1  1
 43 96  1  0
 43 97  1  0
 43 98  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      -9.491   1.800  -1.142  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.359   1.947  -0.146  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.819   0.570   0.246  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.693   0.812   1.240  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.088  -0.516   1.692  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.497  -1.321   0.608  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.396  -0.866  -0.224  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.177  -2.034  -1.268  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.055  -0.549   0.319  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.123  -0.150  -0.625  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.953   0.326  -1.815  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.280   1.499  -2.202  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.328  -0.444  -2.948  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.072  -1.863  -2.696  0.00  0.00           C+0
HETATM   15  N   UNK     0      -0.238   0.354  -3.441  0.00  0.00           N+0
HETATM   16  C   UNK     0       1.032   0.019  -3.867  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.296   0.217  -5.123  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.191  -0.542  -3.139  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.563  -1.878  -3.772  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.051  -0.611  -1.716  0.00  0.00           N+0
HETATM   21  C   UNK     0       3.109  -0.655  -0.763  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.938  -1.537   0.155  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.297   0.222  -0.808  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.587  -0.574  -0.771  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.749   0.368  -0.854  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.756   1.185  -2.116  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.059  -0.426  -0.810  0.00  0.00           C+0
HETATM   28  N   UNK     0       4.305   1.312   0.131  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.636   1.594   1.300  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.826   2.618   1.241  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.625   0.990   2.638  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.649  -0.097   2.881  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.060   0.428   2.718  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.531  -0.585   4.331  0.00  0.00           C+0
HETATM   35  N   UNK     0       2.334   0.687   3.200  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.272  -0.035   2.668  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.967  -1.137   3.271  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.435   0.294   1.489  0.00  0.00           C+0
HETATM   39  N   UNK     0      -0.540   1.340   1.740  0.00  0.00           N+0
HETATM   40  C   UNK     0      -1.852   1.409   1.319  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.215   2.484   0.711  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.932   0.362   1.485  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.657  -0.390   2.782  0.00  0.00           C+0
HETATM   44  H   UNK     0      -9.044   1.702  -2.169  0.00  0.00           H+0
HETATM   45  H   UNK     0     -10.080   0.919  -0.861  0.00  0.00           H+0
HETATM   46  H   UNK     0     -10.080   2.728  -1.131  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.520   2.524  -0.593  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.687   2.513   0.742  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.643   0.015   0.696  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.400   0.138  -0.663  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.146   1.303   2.123  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.966   1.504   0.804  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.466  -0.334   2.567  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.048  -1.069   2.077  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.353  -2.367   1.026  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.374  -1.529  -0.113  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.734  -0.023  -0.860  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.034  -1.584  -2.256  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.259  -2.542  -0.965  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.064  -2.684  -1.287  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.652  -1.560   0.700  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.138  -0.403  -3.752  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.941  -2.473  -2.995  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.245  -2.196  -3.360  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.814  -2.148  -1.656  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.478   1.403  -3.489  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.114   0.097  -3.332  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.219  -1.903  -4.835  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.117  -2.689  -3.161  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.657  -2.052  -3.789  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.073  -0.638  -1.285  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.298   0.653  -1.859  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.697  -1.146   0.178  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.596  -1.336  -1.574  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.724   1.074  -0.006  0.00  0.00           H+0
HETATM   76  H   UNK     0       7.755   1.098  -2.587  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.619   2.274  -1.935  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.046   0.800  -2.881  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.876   0.191  -1.208  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.196  -0.685   0.258  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.900  -1.337  -1.418  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.004   2.084  -0.189  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.056   1.824   3.341  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.537  -0.985   2.270  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.964   1.426   2.195  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.447   0.729   3.738  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.742  -0.268   2.221  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.793  -1.404   4.358  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.510  -0.971   4.690  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.292   0.275   4.976  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.135   1.062   4.204  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.092  -0.583   1.126  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.097   0.639   0.686  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.153   2.152   2.324  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.875   0.913   1.623  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.765  -1.495   2.629  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.308  -0.020   3.606  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.610  -0.245   3.134  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8    9   57                                             
CONECT    8    7   58   59   60                                             
CONECT    9    7   10   42   61                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   62                                             
CONECT   14   13   63   64   65                                             
CONECT   15   13   16   66                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20   67                                             
CONECT   19   18   68   69   70                                             
CONECT   20   18   21   71                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28   72                                             
CONECT   24   23   25   73   74                                             
CONECT   25   24   26   27   75                                             
CONECT   26   25   76   77   78                                             
CONECT   27   25   79   80   81                                             
CONECT   28   23   29   82                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35   83                                             
CONECT   32   31   33   34   84                                             
CONECT   33   32   85   86   87                                             
CONECT   34   32   88   89   90                                             
CONECT   35   31   36   91                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   92   93                                             
CONECT   39   38   40   94                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43    9   95                                             
CONECT   43   42   96   97   98                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   34                                                            
CONECT   91   35                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   43                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  196    0
END

RDKit          3D

98 98  0  0  0  0  0  0  0  0999 V2000
   -9.4906    1.8004   -1.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3586    1.9468   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8193    0.5696    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6929    0.8120    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0880   -0.5156    1.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4970   -1.3206    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -0.8661   -0.2239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1766   -2.0340   -1.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548   -0.5485    0.3193 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1230   -0.1496   -0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.3256   -1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2803    1.4988   -2.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.4444   -2.9482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0721   -1.8631   -2.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2376    0.3536   -3.4405 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319    0.0187   -3.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    0.2173   -5.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -0.5418   -3.1389 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5634   -1.8780   -3.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0515   -0.6111   -1.7160 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091   -0.6548   -0.7627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383   -1.5368    0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966    0.2215   -0.8075 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5872   -0.5740   -0.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    0.3675   -0.8544 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7563    1.1850   -2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0586   -0.4262   -0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054    1.3124    0.1308 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    1.5937    1.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8256    2.6179    1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    0.9901    2.6384 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6486   -0.0965    2.8808 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0597    0.4283    2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5308   -0.5853    4.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3337    0.6872    3.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.0354    2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666   -1.1375    3.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    0.2938    1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5401    1.3398    1.7404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    1.4086    1.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    2.4840    0.7107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    0.3624    1.4847 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6566   -0.3896    2.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0441    1.7016   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0804    0.9188   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0803    2.7281   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5196    2.5238   -0.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6874    2.5133    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6434    0.0153    0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3996    0.1383   -0.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1464    1.3026    2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658    1.5038    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -0.3339    2.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0482   -1.0686    2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3526   -2.3670    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3743   -1.5291   -0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -0.0230   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0340   -1.5842   -2.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2591   -2.5419   -0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0636   -2.6838   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6525   -1.5596    0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -0.4030   -3.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9411   -2.4727   -2.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449   -2.1957   -3.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144   -2.1478   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    1.4032   -3.4891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    0.0969   -3.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190   -1.9030   -4.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1168   -2.6895   -3.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -2.0518   -3.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.6379   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983    0.6534   -1.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6969   -1.1457    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962   -1.3358   -1.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237    1.0738   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7554    1.0983   -2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6185    2.2742   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459    0.8000   -2.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    0.1913   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1960   -0.6849    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998   -1.3365   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    2.0840   -0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0564    1.8241    3.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -0.9854    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    1.4256    2.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4475    0.7292    3.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7424   -0.2677    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7930   -1.4044    4.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5099   -0.9707    4.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2923    0.2754    4.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1355    1.0617    4.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0915   -0.5831    1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975    0.6394    0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532    2.1520    2.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8753    0.9126    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7651   -1.4954    2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3076   -0.0198    3.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102   -0.2450    3.1339 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  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31 35  1  0
 35 36  1  0
 36 37  2  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  1  0
 42  9  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  0
  2 48  1  0
  3 49  1  0
  3 50  1  0
  4 51  1  0
  4 52  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  6 56  1  0
  7 57  1  6
  8 58  1  0
  8 59  1  0
  8 60  1  0
  9 61  1  1
 13 62  1  6
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 14 64  1  0
 14 65  1  0
 15 66  1  0
 18 67  1  1
 19 68  1  0
 19 69  1  0
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 32 84  1  6
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 42 95  1  1
 43 96  1  0
 43 97  1  0
 43 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₅₅N₅O₇

Average Mass

609.8090 Da

Monoisotopic Mass

609.41015 Da

IUPAC Name

(3S,6S,9S,12S,18R,19R)-3,6,18-trimethyl-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-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-9-(2-methylpropyl)-19-[(2S)-octan-2-yl]-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@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/C31H55N5O7/c1-10-11-12-13-14-19(6)26-20(7)27(38)32-16-24(37)36-25(18(4)5)30(41)35-23(15-17(2)3)29(40)33-21(8)28(39)34-22(9)31(42)43-26/h17-23,25-26H,10-16H2,1-9H3,(H,32,38)(H,33,40)(H,34,39)(H,35,41)(H,36,37)/t19-,20+,21-,22-,23-,25-,26+/m0/s1

InChI Key

QURRTAYEASAREY-OOVPVTRWSA-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	3.22	ALOGPS
logP	2.82	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.77	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	9	ChemAxon
Refractivity	161.21 m³·mol⁻¹	ChemAxon
Polarizability	67.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018260

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17343787

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16216151

PDB ID

Not Available

ChEBI ID

64373

Good Scents ID

Not Available

References

General References

Oleinikova GK, Zhuravleva OI, Berdyshev DV, Menzorova NI, Popov RS, Denisenko VA, Kirichuk NN, Afiyatullov SS: New dihydrobenzofuranoid from the marine-derived fungus Aspergillus ustus KMM 4664. Nat Prod Res. 2019 Nov 15:1-4. doi: 10.1080/14786419.2019.1689496. [PubMed:31726858 ]
Lukassen MB, Saei W, Sondergaard TE, Tamminen A, Kumar A, Kempken F, Wiebe MG, Sorensen JL: Identification of the Scopularide Biosynthetic Gene Cluster in Scopulariopsis brevicaulis. Mar Drugs. 2015 Jul 14;13(7):4331-43. doi: 10.3390/md13074331. [PubMed:26184239 ]
Chiang YM, Szewczyk E, Nayak T, Davidson AD, Sanchez JF, Lo HC, Ho WY, Simityan H, Kuo E, Praseuth A, Watanabe K, Oakley BR, Wang CC: Molecular genetic mining of the Aspergillus secondary metabolome: discovery of the emericellamide biosynthetic pathway. Chem Biol. 2008 Jun;15(6):527-32. doi: 10.1016/j.chembiol.2008.05.010. [PubMed:18559263 ]

Showing NP-Card for Emericellamide A (NP0006948)

MOL for NP0006948 (Emericellamide A)

3D MOL for NP0006948 (Emericellamide A)

3D SDF for NP0006948 (Emericellamide A)

3D-SDF for NP0006948 (Emericellamide A)

PDB for NP0006948 (Emericellamide A)

3D PDB for NP0006948 (Emericellamide A)

SMILES for NP0006948 (Emericellamide A)

INCHI for NP0006948 (Emericellamide A)

Structure for NP0006948 (Emericellamide A)

3D Structure for NP0006948 (Emericellamide A)