NP-MRD: Showing NP-Card for Nitrosoxacin C (NP0022933)

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Record Information

Version

2.0

Created at

2021-01-06 08:05:01 UTC

Updated at

2021-07-15 17:40:23 UTC

NP-MRD ID

NP0022933

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nitrosoxacin C

Provided By

NPAtlas

Description

Nitrosoxacin C belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen. Nitrosoxacin C is found in Streptomyces and Streptomyces sp.. Based on a literature review very few articles have been published on Nitrosoxacin C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105383D          

 48 47  0  0  0  0            999 V2000
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M  CHG  2  15   1  16  -1
M  END

     RDKit          3D

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M  CHG  2  15   1  16  -1
M  END


  Mrv1652306242105383D          

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  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_ID>
NP0022933

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\N=[N+](\[O-])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,17H,3-13H2,1-2H3/b16-15+

> <INCHI_KEY>
IGBSLAHNYXHTDM-UHFFFAOYSA-N

> <FORMULA>
C14H30N2O2

> <MOLECULAR_WEIGHT>
258.406

> <EXACT_MASS>
258.230728214

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.16065384928503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-(hydroxyimino)(12-methyltridecyl)oxidoazanium

> <ALOGPS_LOGP>
5.51

> <JCHEM_LOGP>
3.584074262194921

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.527311988755098

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.990379218356944

> <JCHEM_PKA_STRONGEST_BASIC>
-8.374726864403124

> <JCHEM_POLAR_SURFACE_AREA>
58.66

> <JCHEM_REFRACTIVITY>
77.2505

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-(hydroxyimino)(12-methyltridecyl)oxidoazanium

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 47  0  0  0  0  0  0  0  0999 V2000
   -6.9524   -0.3848    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    0.1664   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876    1.6762   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -0.3320    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    0.2323   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.2470   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.1428    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.3903    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.1459   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -0.3950   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.0375    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -0.5859    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -0.0437   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818   -0.5481   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096   -0.2415    1.1117 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6701   -0.7683    2.3057 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.1298    0.4987    1.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.9932   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -1.3971    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833    0.2971    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -0.4876    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261   -0.1275   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    2.0418    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    1.8735    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    2.1883   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.0259    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -1.4375    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -0.0113   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.3552   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -1.3593   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    0.1551   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.2219    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.2460    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -1.5177    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -0.1453    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.2307   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.2607   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.5041   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    0.0397   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.3803    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.0694    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -0.2269    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -1.6928    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.2953   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    1.0830   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -1.6727   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -0.2195   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258    0.4705   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 18 48  1  0
M  CHG  2  15   1  16  -1
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      -6.952  -0.385   0.823  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.019   0.166  -0.227  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.988   1.676  -0.056  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.586  -0.332   0.011  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.692   0.232  -1.045  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.291  -0.247  -0.857  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.688   0.143   0.452  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.273  -0.390   0.540  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.603   0.146  -0.539  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.025  -0.395  -0.423  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.679  -0.038   0.867  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.099  -0.586   0.974  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.973  -0.044  -0.121  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.382  -0.548  -0.084  0.00  0.00           C+0
HETATM   15  N   UNK     0       7.110  -0.242   1.112  0.00  0.00           N+1
HETATM   16  O   UNK     0       6.670  -0.768   2.306  0.00  0.00           O-1
HETATM   17  N   UNK     0       8.130   0.499   1.046  0.00  0.00           N+0
HETATM   18  O   UNK     0       8.520   0.993  -0.165  0.00  0.00           O+0
HETATM   19  H   UNK     0      -7.327  -1.397   0.515  0.00  0.00           H+0
HETATM   20  H   UNK     0      -7.783   0.297   1.059  0.00  0.00           H+0
HETATM   21  H   UNK     0      -6.359  -0.488   1.766  0.00  0.00           H+0
HETATM   22  H   UNK     0      -6.326  -0.128  -1.249  0.00  0.00           H+0
HETATM   23  H   UNK     0      -7.002   2.042   0.205  0.00  0.00           H+0
HETATM   24  H   UNK     0      -5.338   1.874   0.835  0.00  0.00           H+0
HETATM   25  H   UNK     0      -5.542   2.188  -0.908  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.234   0.026   1.008  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.572  -1.438   0.045  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.080  -0.011  -2.064  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.683   1.355  -1.017  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.200  -1.359  -0.942  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.695   0.155  -1.727  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.300  -0.222   1.306  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.614   1.246   0.578  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.282  -1.518   0.503  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.074  -0.145   1.561  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.598   1.231  -0.625  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.232  -0.261  -1.528  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.947  -1.504  -0.502  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.559   0.040  -1.307  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.064  -0.380   1.720  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.726   1.069   0.937  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.486  -0.227   1.963  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.077  -1.693   0.908  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.526  -0.295  -1.123  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.975   1.083  -0.062  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.332  -1.673  -0.199  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.913  -0.220  -1.007  0.00  0.00           H+0
HETATM   48  H   UNK     0       9.126   0.471  -0.809  0.00  0.00           H+0
CONECT    1    2   19   20   21                                             
CONECT    2    1    3    4   22                                             
CONECT    3    2   23   24   25                                             
CONECT    4    2    5   26   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8   32   33                                             
CONECT    8    7    9   34   35                                             
CONECT    9    8   10   36   37                                             
CONECT   10    9   11   38   39                                             
CONECT   11   10   12   40   41                                             
CONECT   12   11   13   42   43                                             
CONECT   13   12   14   44   45                                             
CONECT   14   13   15   46   47                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   48                                                       
CONECT   19    1                                                            
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    2                                                            
CONECT   23    3                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   18                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   94    0
END

RDKit          3D

48 47  0  0  0  0  0  0  0  0999 V2000
   -6.9524   -0.3848    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0190    0.1664   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9876    1.6762   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -0.3320    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918    0.2323   -1.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.2470   -0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    0.1428    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731   -0.3903    0.5401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028    0.1459   -0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253   -0.3950   -0.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -0.0375    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991   -0.5859    0.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -0.0437   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818   -0.5481   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096   -0.2415    1.1117 N   0  0  0  0  0  4  0  0  0  0  0  0
    6.6701   -0.7683    2.3057 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.1298    0.4987    1.0461 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198    0.9932   -0.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270   -1.3971    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7833    0.2971    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3595   -0.4876    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261   -0.1275   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0023    2.0418    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    1.8735    0.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5418    2.1883   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2335    0.0259    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5718   -1.4375    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0796   -0.0113   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6829    1.3552   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -1.3593   -0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    0.1551   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004   -0.2219    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.2460    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -1.5177    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -0.1453    1.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5983    1.2307   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.2607   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.5041   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586    0.0397   -1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0643   -0.3803    1.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256    1.0694    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863   -0.2269    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772   -1.6928    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260   -0.2953   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    1.0830   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319   -1.6727   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9126   -0.2195   -1.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1258    0.4705   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 18 48  1  0
M  CHG  2  15   1  16  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-Nitroso-N-12-methyltridecylhydroxylamine	MeSH

Chemical Formula

C₁₄H₃₀N₂O₂

Average Mass

258.4060 Da

Monoisotopic Mass

258.23073 Da

IUPAC Name

(E)-(hydroxyimino)(12-methyltridecyl)oxidoazanium

Traditional Name

(E)-(hydroxyimino)(12-methyltridecyl)oxidoazanium

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCCCCCCC[N+]([O-])=NO

InChI Identifier

InChI=1S/C14H30N2O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-16(18)15-17/h14,17H,3-13H2,1-2H3

InChI Key

IGBSLAHNYXHTDM-UHFFFAOYSA-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	NPAtlas	8436553
Streptomyces sp.	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylamines. These are organic compounds containing a trialkylamine group, characterized by exactly three alkyl groups bonded to the amino nitrogen.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Trialkylamines

Alternative Parents

Substituents

Tertiary aliphatic amine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	5.51	ALOGPS
logP	3.58	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	58.66 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	77.25 m³·mol⁻¹	ChemAxon
Polarizability	32.16 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

NPA014630

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016782

Chemspider ID

78434997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

136913358

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Nitrosoxacin C (NP0022933)

MOL for NP0022933 (Nitrosoxacin C)

3D MOL for NP0022933 (Nitrosoxacin C)

3D SDF for NP0022933 (Nitrosoxacin C)

3D-SDF for NP0022933 (Nitrosoxacin C)

PDB for NP0022933 (Nitrosoxacin C)

3D PDB for NP0022933 (Nitrosoxacin C)

SMILES for NP0022933 (Nitrosoxacin C)

INCHI for NP0022933 (Nitrosoxacin C)

Structure for NP0022933 (Nitrosoxacin C)

3D Structure for NP0022933 (Nitrosoxacin C)