NP-MRD: Showing NP-Card for (S)-N-dodecanoyl-HSL (NP0010497)

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Record Information

Version

2.0

Created at

2021-01-05 19:59:52 UTC

Updated at

2021-07-15 17:06:15 UTC

NP-MRD ID

NP0010497

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-N-dodecanoyl-HSL

Provided By

NPAtlas

Description

N-(dodecanoyl)-homoserine lactone belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. Thus, N-(dodecanoyl)-homoserine lactone is considered to be a fatty amide. (S)-N-dodecanoyl-HSL is found in Cronobacter sakazakii and Enterobacter. (S)-N-dodecanoyl-HSL was first documented in 2012 (PMID: 22132860). Based on a literature review very few articles have been published on N-(dodecanoyl)-homoserine lactone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242107383D          

 49 49  0  0  0  0            999 V2000
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   -4.5993   -1.8554    1.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7337   -2.7050    0.7969 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2014   -2.5392   -0.6131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1337   -1.1358   -1.1182 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6825   -0.6750   -1.0528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5643    0.7327   -1.5521 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1156    1.1813   -1.4724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2576    0.2910   -2.3165 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1734    0.7471   -2.2707 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6761    1.4447   -1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv1652306242107383D          

 49 49  0  0  0  0            999 V2000
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 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 15  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  6  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010497

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1

> <INCHI_KEY>
WILLZMOKUUPJSL-AWEZNQCLSA-N

> <FORMULA>
C16H29NO3

> <MOLECULAR_WEIGHT>
283.412

> <EXACT_MASS>
283.214743798

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52646786267584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-oxooxolan-3-yl]dodecanamide

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
3.6193100173333344

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.613445975272043

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3357020593671747

> <JCHEM_POLAR_SURFACE_AREA>
55.4

> <JCHEM_REFRACTIVITY>
78.89389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-oxooxolan-3-yl]dodecanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
   -4.0713   -2.0699    3.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -1.8554    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -2.7050    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -2.5392   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.1358   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.6750   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    0.7327   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.1813   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    0.2910   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.7471   -2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.6973   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.1164   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    1.4447   -1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.1427    0.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    1.5623    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4367    2.6838    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839    2.0848    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.6955    2.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.3873    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -0.6178    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996   -3.1540    3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -1.8637    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -1.4148    3.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   -2.2425    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -0.8024    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -3.7807    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -2.4274    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -3.1911   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674   -2.8775   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -0.4345   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.1455   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.4038   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.7057   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    0.8589   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.4391   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.1821   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    2.2128   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.2794   -3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -0.7676   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    1.7668   -2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.0383   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.4447   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.3007   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    0.8617    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    1.8042   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    3.5551    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    3.1008    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    2.4435    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    2.3555    2.1782 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  6
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  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      -4.071  -2.070   3.124  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.599  -1.855   1.707  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.734  -2.705   0.797  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.201  -2.539  -0.613  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.134  -1.136  -1.118  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.683  -0.675  -1.053  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.564   0.733  -1.552  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.116   1.181  -1.472  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.258   0.291  -2.317  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.173   0.747  -2.271  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.681   0.697  -0.874  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.110   1.116  -0.770  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.676   1.445  -1.840  0.00  0.00           O+0
HETATM   14  N   UNK     0       3.794   1.143   0.472  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.182   1.562   0.485  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.437   2.684   1.438  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.384   2.085   2.449  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.258   0.696   2.311  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.952   0.387   0.987  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.219  -0.618   0.293  0.00  0.00           O+0
HETATM   21  H   UNK     0      -4.200  -3.154   3.345  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.966  -1.864   3.064  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.572  -1.415   3.851  0.00  0.00           H+0
HETATM   24  H   UNK     0      -5.633  -2.243   1.617  0.00  0.00           H+0
HETATM   25  H   UNK     0      -4.523  -0.802   1.407  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.838  -3.781   1.060  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.697  -2.427   0.976  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.654  -3.191  -1.317  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.267  -2.878  -0.653  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.807  -0.435  -0.603  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.416  -1.145  -2.190  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.122  -1.404  -1.654  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.276  -0.706  -0.031  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.938   0.859  -2.594  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.145   1.439  -0.930  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.846   1.182  -0.394  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.055   2.213  -1.824  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.659   0.279  -3.362  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.235  -0.768  -1.914  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.199   1.767  -2.716  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.736   0.038  -2.949  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.090   1.445  -0.267  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.506  -0.301  -0.453  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.291   0.862   1.349  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.479   1.804  -0.555  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.922   3.555   0.912  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.520   3.101   1.895  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.169   2.443   3.476  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.429   2.356   2.178  0.00  0.00           H+0
CONECT    1    2   21   22   23                                             
CONECT    2    1    3   24   25                                             
CONECT    3    2    4   26   27                                             
CONECT    4    3    5   28   29                                             
CONECT    5    4    6   30   31                                             
CONECT    6    5    7   32   33                                             
CONECT    7    6    8   34   35                                             
CONECT    8    7    9   36   37                                             
CONECT    9    8   10   38   39                                             
CONECT   10    9   11   40   41                                             
CONECT   11   10   12   42   43                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   44                                                  
CONECT   15   14   16   19   45                                             
CONECT   16   15   17   46   47                                             
CONECT   17   16   18   48   49                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   15                                                  
CONECT   20   19                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    2                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   17                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   98    0
END

RDKit          3D

49 49  0  0  0  0  0  0  0  0999 V2000
   -4.0713   -2.0699    3.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5993   -1.8554    1.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -2.7050    0.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -2.5392   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337   -1.1358   -1.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -0.6750   -1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    0.7327   -1.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1156    1.1813   -1.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576    0.2910   -2.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734    0.7471   -2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.6973   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100    1.1164   -0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761    1.4447   -1.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    1.1427    0.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1818    1.5623    0.4850 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4367    2.6838    1.4385 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839    2.0848    2.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.6955    2.3105 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.3873    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2188   -0.6178    0.2928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1996   -3.1540    3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -1.8637    3.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5717   -1.4148    3.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6327   -2.2425    1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5233   -0.8024    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8384   -3.7807    1.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -2.4274    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6536   -3.1911   -1.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2674   -2.8775   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8068   -0.4345   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -1.1455   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.4038   -1.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.7057   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9376    0.8589   -2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450    1.4391   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    1.1821   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0550    2.2128   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6586    0.2794   -3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2348   -0.7676   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1992    1.7668   -2.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    0.0383   -2.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0901    1.4447   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.3007   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    0.8617    1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    1.8042   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    3.5551    0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    3.1008    1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1689    2.4435    3.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4293    2.3555    2.1782 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 15  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
  9 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  0
 11 43  1  0
 14 44  1  0
 15 45  1  6
 16 46  1  0
 16 47  1  0
 17 48  1  0
 17 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₆H₂₉NO₃

Average Mass

283.4120 Da

Monoisotopic Mass

283.21474 Da

IUPAC Name

N-[(3S)-2-oxooxolan-3-yl]dodecanamide

Traditional Name

N-[(3S)-2-oxooxolan-3-yl]dodecanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(=O)N[C@H]1CCOC1=O

InChI Identifier

InChI=1S/C16H29NO3/c1-2-3-4-5-6-7-8-9-10-11-15(18)17-14-12-13-20-16(14)19/h14H,2-13H2,1H3,(H,17,18)/t14-/m0/s1

InChI Key

WILLZMOKUUPJSL-AWEZNQCLSA-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
Cronobacter sakazakii	LOTUS Database	35616633
Enterobacter	NPAtlas	22132860

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

Alpha-amino acid ester
N-acyl-alpha amino acid or derivatives
Acyl-homoserine lactone
Acyl-l-homoserine lactone
Fatty amide
Gamma butyrolactone
N-acyl-amine
Fatty acyl
Oxolane
Secondary carboxylic acid amide
Lactone
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
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	4.13	ALOGPS
logP	3.62	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.61	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.4 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	78.89 m³·mol⁻¹	ChemAxon
Polarizability	33.53 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

NPA011756

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8396929

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10221437

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Araujo FD, Esper LM, Kuaye AY, Sircili MP, Marsaioli AJ: N-acyl-homoserine lactones from Enterobacter sakazakii (Cronobacter spp.) and their degradation by Bacillus cereus enzymes. J Agric Food Chem. 2012 Jan 18;60(2):585-92. doi: 10.1021/jf203846f. Epub 2012 Jan 4. [PubMed:22132860 ]

Showing NP-Card for (S)-N-dodecanoyl-HSL (NP0010497)

MOL for NP0010497 ((S)-N-dodecanoyl-HSL)

3D MOL for NP0010497 ((S)-N-dodecanoyl-HSL)

3D SDF for NP0010497 ((S)-N-dodecanoyl-HSL)

3D-SDF for NP0010497 ((S)-N-dodecanoyl-HSL)

PDB for NP0010497 ((S)-N-dodecanoyl-HSL)

3D PDB for NP0010497 ((S)-N-dodecanoyl-HSL)

SMILES for NP0010497 ((S)-N-dodecanoyl-HSL)

INCHI for NP0010497 ((S)-N-dodecanoyl-HSL)

Structure for NP0010497 ((S)-N-dodecanoyl-HSL)

3D Structure for NP0010497 ((S)-N-dodecanoyl-HSL)