NP-MRD: Showing NP-Card for Neoenactin NL2 (NP0021141)

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Record Information

Version

2.0

Created at

2021-01-06 06:26:02 UTC

Updated at

2021-07-15 17:35:33 UTC

NP-MRD ID

NP0021141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neoenactin NL2

Provided By

NPAtlas

Description

Neoenactin NL2 is found in Streptomyces abikoensis and Streptomyces olivoreticuli. Based on a literature review very few articles have been published on Neoenactin NL2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120413D          

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M  END

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M  END


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   -0.5834    0.7291   -1.0413 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8874    0.5586   -0.2625 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9815    0.0315   -1.1189 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2339   -0.0952   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920   -0.5233   -0.8494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1998    0.2910    1.1179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3901    0.2107    1.9912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4814    1.0084    1.5266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484    2.3566    1.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5961    0.6792    0.7565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3356    1.6776    0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0372   -0.6242    0.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3721   -1.7675    0.8890 N   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5314   -0.8491    0.5654 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2898    0.1964    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9041   -2.7902   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -2.1350   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -0.5523   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -1.2572   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    1.1257   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.1596    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -0.4755   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -0.1424   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0552    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    2.1705   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    0.5108    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    2.2226    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.4677   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7354   -0.9097   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8624   -1.7822    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5121    0.8546    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
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  7 42  1  0  0  0  0
  8 43  1  6  0  0  0
  9 44  1  0  0  0  0
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 15 55  1  0  0  0  0
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 18 57  1  0  0  0  0
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 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON(C(=O)[C@@]([H])(N([H])[H])C([H])([H])O[H])C([H])([H])C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([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/C20H40N2O5/c1-2-3-4-5-8-11-17(24)12-9-6-7-10-13-18(25)14-15-22(27)20(26)19(21)16-23/h17,19,23-24,27H,2-16,21H2,1H3/t17-,19-/m0/s1

> <INCHI_KEY>
BTDCXEKYDLOEAE-NNBQYGFHSA-N

> <FORMULA>
C20H40N2O5

> <MOLECULAR_WEIGHT>
388.549

> <EXACT_MASS>
388.293722396

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
45.398098875966305

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-N,3-dihydroxy-N-[(10S)-10-hydroxy-3-oxoheptadecyl]propanamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.1836713310626883

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.074463098852007

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.279382858633332

> <JCHEM_PKA_STRONGEST_BASIC>
7.194971715615459

> <JCHEM_POLAR_SURFACE_AREA>
124.09

> <JCHEM_REFRACTIVITY>
106.36799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-N,3-dihydroxy-N-[(10S)-10-hydroxy-3-oxoheptadecyl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 66  0  0  0  0  0  0  0  0999 V2000
    8.6787    0.4420    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.2669    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7618    1.5094   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3901    0.2107    1.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3356    1.6776    0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0372   -0.6242    0.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3721   -1.7675    0.8890 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2898    0.1964    0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7050   -2.1350   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -0.5523   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -1.2572   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    1.1257   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.1596    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -0.4755   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -0.1424   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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 24 62  1  6
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 26 65  1  0
 26 66  1  0
 27 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.679   0.442   2.122  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.566   0.267   1.082  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.996  -0.862   0.175  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.010  -1.160  -0.903  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.672  -1.558  -0.345  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.649  -1.866  -1.364  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.278  -0.812  -2.329  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.708   0.450  -1.778  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.519   1.137  -0.920  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.329   0.226  -1.184  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.762   1.509  -0.646  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.416   1.264  -0.051  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.583   0.729  -1.041  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.887   0.559  -0.263  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.982   0.032  -1.119  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.234  -0.095  -0.272  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.192  -0.523  -0.849  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.200   0.291   1.118  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.390   0.211   1.991  0.00  0.00           C+0
HETATM   20  N   UNK     0      -6.481   1.008   1.527  0.00  0.00           N+0
HETATM   21  O   UNK     0      -6.348   2.357   1.954  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.596   0.679   0.757  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.336   1.678   0.387  0.00  0.00           O+0
HETATM   24  C   UNK     0      -8.037  -0.624   0.327  0.00  0.00           C+0
HETATM   25  N   UNK     0      -7.372  -1.768   0.889  0.00  0.00           N+0
HETATM   26  C   UNK     0      -9.531  -0.849   0.565  0.00  0.00           C+0
HETATM   27  O   UNK     0     -10.290   0.196   0.063  0.00  0.00           O+0
HETATM   28  H   UNK     0       8.327   1.087   2.958  0.00  0.00           H+0
HETATM   29  H   UNK     0       9.541   0.873   1.576  0.00  0.00           H+0
HETATM   30  H   UNK     0       8.942  -0.546   2.542  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.610   0.111   1.576  0.00  0.00           H+0
HETATM   32  H   UNK     0       7.523   1.233   0.539  0.00  0.00           H+0
HETATM   33  H   UNK     0       8.936  -0.498  -0.336  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.322  -1.747   0.758  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.961  -0.299  -1.589  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.394  -2.022  -1.484  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.875  -2.535   0.200  0.00  0.00           H+0
HETATM   38  H   UNK     0       5.266  -0.904   0.427  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.904  -2.790  -1.925  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.705  -2.135  -0.799  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.076  -0.552  -3.056  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.466  -1.257  -2.982  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.534   1.126  -2.667  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.207   1.160   0.009  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.440  -0.476  -0.349  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.628  -0.142  -1.974  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.434   2.055   0.047  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.612   2.171  -1.555  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.505   0.511   0.782  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.079   2.223   0.402  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.780   1.468  -1.839  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.287  -0.209  -1.517  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.111   1.534   0.177  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.642  -0.224   0.515  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.239   0.798  -1.882  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.735  -0.910  -1.618  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.316  -0.261   1.606  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.869   1.399   1.184  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.645  -0.875   2.103  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.050   0.577   3.015  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.522   2.708   1.532  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.900  -0.693  -0.797  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.798  -2.050   1.808  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.400  -2.565   0.204  0.00  0.00           H+0
HETATM   65  H   UNK     0      -9.862  -1.782   0.075  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.742  -0.938   1.647  0.00  0.00           H+0
HETATM   67  H   UNK     0     -10.512   0.855   0.794  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3   31   32                                             
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   35   36                                             
CONECT    5    4    6   37   38                                             
CONECT    6    5    7   39   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8    7    9   10   43                                             
CONECT    9    8   44                                                       
CONECT   10    8   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   49   50                                             
CONECT   13   12   14   51   52                                             
CONECT   14   13   15   53   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   57   58                                             
CONECT   19   18   20   59   60                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   61                                                       
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   62                                             
CONECT   25   24   63   64                                                  
CONECT   26   24   27   65   66                                             
CONECT   27   26   67                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   13                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   21                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  132    0
END

RDKit          3D

67 66  0  0  0  0  0  0  0  0999 V2000
    8.6787    0.4420    2.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664    0.2669    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0098   -1.1599   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6487   -1.8664   -1.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2776   -0.8122   -2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7081    0.4495   -1.7778 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5195    1.1366   -0.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    0.2264   -1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    1.5094   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    1.2644   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3356    1.6776    0.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0372   -0.6242    0.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.9608   -0.2986   -1.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3940   -2.0225   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8750   -2.5347    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659   -0.9040    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041   -2.7902   -1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -2.1350   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   -0.5523   -3.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -1.2572   -2.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338    1.1257   -2.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2074    1.1596    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402   -0.4755   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -0.1424   -1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.0552    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6120    2.1705   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051    0.5108    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    2.2226    0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799    1.4677   -1.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.2088   -1.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    1.5339    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -0.2239    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    0.7976   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -0.9097   -1.6180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3162   -0.2613    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8690    1.3990    1.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450   -0.8745    2.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    0.5769    3.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218    2.7076    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8997   -0.6934   -0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7975   -2.0499    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3999   -2.5646    0.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8624   -1.7822    0.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7421   -0.9378    1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5121    0.8546    0.7941 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
  8  9  1  0
  8 10  1  0
 10 11  1  0
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 15 16  1  0
 16 17  2  0
 16 18  1  0
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 22 23  2  0
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  1 28  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  7 41  1  0
  7 42  1  0
  8 43  1  6
  9 44  1  0
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 11 47  1  0
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 12 50  1  0
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 15 55  1  0
 15 56  1  0
 18 57  1  0
 18 58  1  0
 19 59  1  0
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 21 61  1  0
 24 62  1  6
 25 63  1  0
 25 64  1  0
 26 65  1  0
 26 66  1  0
 27 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₄₀N₂O₅

Average Mass

388.5490 Da

Monoisotopic Mass

388.29372 Da

IUPAC Name

(2S)-2-amino-N,3-dihydroxy-N-[(10S)-10-hydroxy-3-oxoheptadecyl]propanamide

Traditional Name

(2S)-2-amino-N,3-dihydroxy-N-[(10S)-10-hydroxy-3-oxoheptadecyl]propanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCC(O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO

InChI Identifier

InChI=1S/C20H40N2O5/c1-2-3-4-5-8-11-17(24)12-9-6-7-10-13-18(25)14-15-22(27)20(26)19(21)16-23/h17,19,23-24,27H,2-16,21H2,1H3/t17?,19-/m0/s1

InChI Key

BTDCXEKYDLOEAE-NNBQYGFHSA-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
Streptomyces abikoensis	LOTUS Database	35616633
Streptomyces olivoreticuli	NPAtlas	3417560

Species Where Detected

Species Name	Source	Reference
Streptomyces olivoreticuli subsp. neoenacticus	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.89	ALOGPS
logP	2.18	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.28	ChemAxon
pKa (Strongest Basic)	7.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.09 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	106.37 m³·mol⁻¹	ChemAxon
Polarizability	45.4 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020781

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017931

Chemspider ID

78442974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588969

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Neoenactin NL2 (NP0021141)

MOL for NP0021141 (Neoenactin NL2)

3D MOL for NP0021141 (Neoenactin NL2)

3D SDF for NP0021141 (Neoenactin NL2)

3D-SDF for NP0021141 (Neoenactin NL2)

PDB for NP0021141 (Neoenactin NL2)

3D PDB for NP0021141 (Neoenactin NL2)

SMILES for NP0021141 (Neoenactin NL2)

INCHI for NP0021141 (Neoenactin NL2)

Structure for NP0021141 (Neoenactin NL2)

3D Structure for NP0021141 (Neoenactin NL2)