NP-MRD: Showing NP-Card for Microtermolide B (NP0010821)

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Record Information

Version

1.0

Created at

2021-01-05 20:39:09 UTC

Updated at

2021-07-15 17:07:10 UTC

NP-MRD ID

NP0010821

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microtermolide B

Provided By

NPAtlas

Description

Microtermolide B belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Microtermolide B is found in Streptomyces sp. It was first documented in 2012 (PMID: 22591554). Based on a literature review very few articles have been published on Microtermolide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107413D          

 67 67  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242107413D          

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    3.0561    0.6312    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5469   -0.3395    3.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    0.4852    3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -0.5613    4.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -0.5434    4.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    0.5866    4.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540   -1.5340    4.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8893    3.7754    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4233   -3.0782   -5.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -4.0642   -4.1846 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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
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 21 23  2  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  6 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 27  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  2 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 38  1  0  0  0  0
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  4 40  1  6  0  0  0
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 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010821

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C(\[H])=C(/[H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)O[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]1([H])C(=O)OC([H])([H])C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H35N3O7/c1-6-7-13(4)19(15-10-11-31-21(15)29)32-22(30)18(12(2)3)25-20(28)14(5)24-17(27)9-8-16(23)26/h8-9,12-15,18-19H,6-7,10-11H2,1-5H3,(H2,23,26)(H,24,27)(H,25,28)/b9-8+/t13-,14+,15-,18-,19-/m1/s1

> <INCHI_KEY>
KFOVZWSWKKYISY-IFXYZXERSA-N

> <FORMULA>
C22H35N3O7

> <MOLECULAR_WEIGHT>
453.536

> <EXACT_MASS>
453.247500479

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
48.20673752660707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-2-methyl-1-[(3R)-2-oxooxolan-3-yl]pentyl (2R)-2-[(2S)-2-[(2E)-3-carbamoylprop-2-enamido]propanamido]-3-methylbutanoate

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.2360454096666653

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.15869717909652

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180675373819327

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23907340522683984

> <JCHEM_POLAR_SURFACE_AREA>
153.89

> <JCHEM_REFRACTIVITY>
115.80109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-2-methyl-1-[(3R)-2-oxooxolan-3-yl]pentyl (2R)-2-[(2S)-2-[(2E)-3-carbamoylprop-2-enamido]propanamido]-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 67  0  0  0  0  0  0  0  0999 V2000
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 29 66  1  0
 29 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      -5.114  -1.300   1.387  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.651  -0.995   1.285  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.757  -1.967   0.651  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.917  -2.339  -0.776  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.273  -2.943  -0.984  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.636  -1.184  -1.676  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.341  -0.647  -1.597  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.936   0.531  -1.086  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.804   1.297  -0.587  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.497   0.898  -1.117  0.00  0.00           C+0
HETATM   11  N   UNK     0       0.925   1.498   0.124  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.175   1.321   0.712  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.056   0.631   0.189  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.495   1.979   2.042  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.968   3.357   2.029  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.867   1.800   2.404  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.311   0.613   3.070  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.547  -0.340   3.357  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.708   0.485   3.445  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.263  -0.561   4.011  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.675  -0.543   4.324  0.00  0.00           C+0
HETATM   22  N   UNK     0       8.491   0.587   4.028  0.00  0.00           N+0
HETATM   23  O   UNK     0       8.254  -1.534   4.878  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.638   1.876  -2.278  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.053   2.356  -2.458  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.373   2.983  -2.249  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.027  -1.264  -3.095  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.463  -2.326  -3.923  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.606  -3.020  -4.592  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.720  -2.237  -4.300  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.463  -1.227  -3.400  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.373  -0.467  -2.985  0.00  0.00           O+0
HETATM   33  H   UNK     0      -5.539  -0.879   2.370  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.384  -2.353   1.428  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.733  -0.718   0.635  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.314  -0.799   2.359  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.603   0.038   0.851  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.707  -1.690   0.922  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.896  -2.947   1.229  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.209  -3.202  -0.991  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.124  -2.279  -0.963  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.295  -3.614  -1.890  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.432  -3.705  -0.161  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.284  -0.356  -1.235  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.111   0.041  -1.378  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.223   2.121   0.610  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.919   1.381   2.826  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.889   3.775   1.004  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.484   4.032   2.743  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.893   3.314   2.381  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.570   2.523   2.192  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.374   1.331   3.247  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.665  -1.421   4.236  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.453   1.086   3.120  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.154   0.929   4.746  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.386   1.258  -3.194  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.338   3.104  -1.711  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.223   2.782  -3.477  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.751   1.476  -2.407  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.539   3.435  -1.274  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.385   2.631  -2.606  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.063   3.741  -3.024  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.630  -0.274  -3.534  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.774  -3.032  -3.409  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.815  -1.906  -4.752  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.423  -3.078  -5.695  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.748  -4.064  -4.185  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   36   37                                             
CONECT    3    2    4   38   39                                             
CONECT    4    3    5    6   40                                             
CONECT    5    4   41   42   43                                             
CONECT    6    4    7   27   44                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   24   45                                             
CONECT   11   10   12   46                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   47                                             
CONECT   15   14   48   49   50                                             
CONECT   16   14   17   51                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   52                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   54   55                                                  
CONECT   23   21                                                            
CONECT   24   10   25   26   56                                             
CONECT   25   24   57   58   59                                             
CONECT   26   24   60   61   62                                             
CONECT   27    6   28   31   63                                             
CONECT   28   27   29   64   65                                             
CONECT   29   28   30   66   67                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   27                                                  
CONECT   32   31                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    2                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  134    0
END

RDKit          3D

67 67  0  0  0  0  0  0  0  0999 V2000
   -5.1141   -1.3003    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6509   -0.9947    1.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.9672    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9166   -2.3392   -0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2732   -2.9426   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -1.1843   -1.6757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3411   -0.6473   -1.5974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9364    0.5307   -1.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8040    1.2972   -0.5874 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965    0.8979   -1.1165 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9248    1.4985    0.1235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1754    1.3213    0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0561    0.6312    0.1892 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947    1.9786    2.0422 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9677    3.3565    2.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    1.8002    2.4043 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3108    0.6130    3.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5469   -0.3395    3.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7078    0.4852    3.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631   -0.5613    4.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752   -0.5434    4.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    0.5866    4.0283 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2540   -1.5340    4.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380    1.8759   -2.2781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0532    2.3558   -2.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    2.9828   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0272   -1.2636   -3.0946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4633   -2.3257   -3.9234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -3.0198   -4.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7203   -2.2371   -4.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4634   -1.2268   -3.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -0.4665   -2.9851 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3844   -2.3527    1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331   -0.7182    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139   -0.7994    2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032    0.0383    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7072   -1.6904    0.9221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8956   -2.9471    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2092   -3.2018   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1236   -2.2794   -0.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -3.6136   -1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4317   -3.7050   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2841   -0.3561   -1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    0.0414   -1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2229    2.1211    0.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    1.3806    2.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    3.7754    1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    4.0319    2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929    3.3136    2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    2.5228    2.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743    1.3311    3.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6650   -1.4208    4.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4527    1.0859    3.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1536    0.9292    4.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3858    1.2585   -3.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3378    3.1042   -1.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    2.7821   -3.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.4763   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    3.4353   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3855    2.6312   -2.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0629    3.7413   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -0.2741   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -3.0317   -3.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -1.9063   -4.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233   -3.0782   -5.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -4.0642   -4.1846 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 12 13  2  0
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 17 19  1  0
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 20 21  1  0
 21 22  1  0
 21 23  2  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
  6 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 31 27  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  1
 10 45  1  6
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 14 47  1  1
 15 48  1  0
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 22 55  1  0
 24 56  1  6
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 25 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  6
 28 64  1  0
 28 65  1  0
 29 66  1  0
 29 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E)-N'-[(1S)-1-{[(2R)-3-methyl-1-{[(1R,2R)-2-methyl-1-[(3R)-2-oxooxolan-3-yl]pentyl]oxy}-1-oxobutan-2-yl]-C-hydroxycarbonimidoyl}ethyl]but-2-enediimidate	Generator

Chemical Formula

C₂₂H₃₅N₃O₇

Average Mass

453.5360 Da

Monoisotopic Mass

453.24750 Da

IUPAC Name

(1R,2R)-2-methyl-1-[(3R)-2-oxooxolan-3-yl]pentyl (2R)-2-[(2S)-2-[(2E)-3-carbamoylprop-2-enamido]propanamido]-3-methylbutanoate

Traditional Name

(1R,2R)-2-methyl-1-[(3R)-2-oxooxolan-3-yl]pentyl (2R)-2-[(2S)-2-[(2E)-3-carbamoylprop-2-enamido]propanamido]-3-methylbutanoate

CAS Registry Number

Not Available

SMILES

CCC[C@@H](C)[C@@H](OC(=O)[C@H](NC(=O)[C@H](C)NC(=O)\C=C\C(N)=O)C(C)C)[C@H]1CCOC1=O

InChI Identifier

InChI=1S/C22H35N3O7/c1-6-7-13(4)19(15-10-11-31-21(15)29)32-22(30)18(12(2)3)25-20(28)14(5)24-17(27)9-8-16(23)26/h8-9,12-15,18-19H,6-7,10-11H2,1-5H3,(H2,23,26)(H,24,27)(H,25,28)/b9-8+/t13-,14+,15-,18-,19-/m1/s1

InChI Key

KFOVZWSWKKYISY-IFXYZXERSA-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 sp.	NPAtlas	22591554

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Alpha-amino acid ester
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Gamma butyrolactone
N-acyl-amine
Oxolane
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Lactone
Primary carboxylic acid amide
Organoheterocyclic compound
Oxacycle
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

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	1.4	ALOGPS
logP	1.24	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	115.8 m³·mol⁻¹	ChemAxon
Polarizability	48.21 Å³	ChemAxon
Number of Rings	1	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

NPA029004

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60149580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Carr G, Poulsen M, Klassen JL, Hou Y, Wyche TP, Bugni TS, Currie CR, Clardy J: Microtermolides A and B from termite-associated Streptomyces sp. and structural revision of vinylamycin. Org Lett. 2012 Jun 1;14(11):2822-5. doi: 10.1021/ol301043p. Epub 2012 May 16. [PubMed:22591554 ]

Showing NP-Card for Microtermolide B (NP0010821)

MOL for NP0010821 (Microtermolide B)

3D MOL for NP0010821 (Microtermolide B)

3D SDF for NP0010821 (Microtermolide B)

3D-SDF for NP0010821 (Microtermolide B)

PDB for NP0010821 (Microtermolide B)

3D PDB for NP0010821 (Microtermolide B)

SMILES for NP0010821 (Microtermolide B)

INCHI for NP0010821 (Microtermolide B)

Structure for NP0010821 (Microtermolide B)

3D Structure for NP0010821 (Microtermolide B)