NP-MRD: Showing NP-Card for (Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester (NP0017386)

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Record Information

Version

2.0

Created at

2021-01-06 02:07:07 UTC

Updated at

2021-07-15 17:25:21 UTC

NP-MRD ID

NP0017386

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester

Provided By

NPAtlas

Description

(Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester is found in Roseovarius and Roseovarius tolerans. (Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester was first documented in 2018 (PMID: 29261310). Based on a literature review very few articles have been published on CHEMBL4168698.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104233D          

 62 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242104233D          

 62 61  0  0  0  0            999 V2000
   10.1360   -0.3930   -2.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3162   -1.2416   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.4722   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.6939   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.5917   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    1.5583   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    2.4229    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.7295    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -0.5911    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7780   -1.6796    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2541   -1.1503   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209   -2.9720   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5766   -2.7930   -3.4697 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  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
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 13 14  1  0  0  0  0
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 17 18  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  5 29  1  1  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
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 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017386

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H37NO4/c1-18(20(24)25-2)21-19(23)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22/h3,5,18,22H,4,6-17H2,1-2H3,(H,21,23)/b5-3-/t18-/m0/s1

> <INCHI_KEY>
XWFACHYZFVZDPE-AJNOYIKESA-N

> <FORMULA>
C20H37NO4

> <MOLECULAR_WEIGHT>
355.519

> <EXACT_MASS>
355.272258675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.96827663768094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-[(9Z)-16-hydroxyhexadec-9-enamido]propanoate

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.067357562999999

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.843942774520304

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.84790468980535

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4053936168156924

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
102.19539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-[(9Z)-16-hydroxyhexadec-9-enamido]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 61  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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  8 10  1  0
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 17 18  2  0
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 23 24  1  0
 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
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  7 33  1  0
 10 34  1  0
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 24 60  1  0
 24 61  1  0
 25 62  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      10.136  -0.393  -2.263  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.255  -0.510  -1.142  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.889  -0.471  -1.345  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.471  -0.333  -2.520  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.941  -0.590  -0.200  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.149  -1.892   0.537  0.00  0.00           C+0
HETATM    7  N   UNK     0       5.577  -0.515  -0.723  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.676   0.500  -0.293  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.061   1.344   0.551  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.326   0.513  -0.860  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.423   1.587  -0.362  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.155   1.565   1.113  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.517   0.309   1.589  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.213   0.083   0.901  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.726   1.230   1.190  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.062   0.972   0.496  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.028   2.037   0.725  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.183   1.810   1.313  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.675   0.527   1.814  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.978   0.110   1.125  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.654   0.005  -0.349  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.835  -0.399  -1.178  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.390  -1.748  -0.772  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.578  -2.029  -1.692  0.00  0.00           C+0
HETATM   25  O   UNK     0      -8.123  -2.044  -3.012  0.00  0.00           O+0
HETATM   26  H   UNK     0       9.568   0.023  -3.126  0.00  0.00           H+0
HETATM   27  H   UNK     0      10.520  -1.407  -2.517  0.00  0.00           H+0
HETATM   28  H   UNK     0      10.944   0.329  -2.039  0.00  0.00           H+0
HETATM   29  H   UNK     0       7.068   0.239   0.521  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.666  -1.856   1.517  0.00  0.00           H+0
HETATM   31  H   UNK     0       6.781  -2.757  -0.069  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.261  -1.974   0.703  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.316  -1.242  -1.420  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.814  -0.472  -0.796  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.445   0.694  -1.969  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.892   2.592  -0.578  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.492   1.558  -0.933  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.510   2.423   1.371  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.088   1.730   1.710  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.156  -0.591   1.462  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.358   0.438   2.701  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.356   0.023  -0.199  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.248  -0.894   1.194  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.350   2.189   0.758  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.839   1.290   2.291  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.799   0.887  -0.606  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.375  -0.025   0.784  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.807   3.050   0.409  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.877   2.664   1.459  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.021  -0.328   1.776  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.958   0.674   2.904  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.799   0.794   1.341  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.178  -0.927   1.479  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.347   1.018  -0.681  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.788  -0.670  -0.469  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.622   0.370  -1.054  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.524  -0.382  -2.236  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.630  -2.532  -0.823  0.00  0.00           H+0
HETATM   59  H   UNK     0      -7.778  -1.680   0.262  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.254  -1.150  -1.610  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.021  -2.972  -1.368  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.577  -2.793  -3.470  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   29                                             
CONECT    6    5   30   31   32                                             
CONECT    7    5    8   33                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   34   35                                             
CONECT   11   10   12   36   37                                             
CONECT   12   11   13   38   39                                             
CONECT   13   12   14   40   41                                             
CONECT   14   13   15   42   43                                             
CONECT   15   14   16   44   45                                             
CONECT   16   15   17   46   47                                             
CONECT   17   16   18   48                                                  
CONECT   18   17   19   49                                                  
CONECT   19   18   20   50   51                                             
CONECT   20   19   21   52   53                                             
CONECT   21   20   22   54   55                                             
CONECT   22   21   23   56   57                                             
CONECT   23   22   24   58   59                                             
CONECT   24   23   25   60   61                                             
CONECT   25   24   62                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34   10                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   13                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  122    0
END

RDKit          3D

62 61  0  0  0  0  0  0  0  0999 V2000
   10.1360   -0.3930   -2.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551   -0.5099   -1.1420 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8890   -0.4710   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4708   -0.3329   -2.5202 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9406   -0.5899   -0.1998 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1491   -1.8920    0.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -0.5148   -0.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756    0.5003   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0613    1.3442    0.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261    0.5132   -0.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    1.5866   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    1.5648    1.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    0.3087    1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125    0.0831    0.9005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    1.2299    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    0.9720    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    2.0371    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8349   -0.3994   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3898   -1.7484   -0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5784   -2.0286   -1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1230   -2.0441   -3.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    0.0226   -3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5198   -1.4066   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.3293   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    0.2385    0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662   -1.8559    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807   -2.7565   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2606   -1.9742    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3162   -1.2416   -1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -0.4722   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.6939   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8919    2.5917   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    1.5583   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099    2.4229    1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879    1.7295    1.7097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563   -0.5911    1.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    0.4384    2.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555    0.0231   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -0.8942    1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    2.1894    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    1.2899    2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.8869   -0.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3746   -0.0245    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8072    3.0495    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767    2.6644    1.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0207   -0.3278    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    0.6739    2.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7994    0.7938    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1777   -0.9273    1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3469    1.0180   -0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -0.6695   -0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6215    0.3695   -1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5237   -0.3816   -2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6295   -2.5324   -0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780   -1.6796    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2541   -1.1503   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0209   -2.9720   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5766   -2.7930   -3.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 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
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
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 24 25  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  5 29  1  1
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
 10 34  1  0
 10 35  1  0
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 22 56  1  0
 22 57  1  0
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 23 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(9Z)-16-Hydroxy-N-[(2S)-1-methoxy-1-oxopropan-2-yl]hexadec-9-enimidate	Generator

Chemical Formula

C₂₀H₃₇NO₄

Average Mass

355.5190 Da

Monoisotopic Mass

355.27226 Da

IUPAC Name

methyl (2S)-2-[(9Z)-16-hydroxyhexadec-9-enamido]propanoate

Traditional Name

methyl (2S)-2-[(9Z)-16-hydroxyhexadec-9-enamido]propanoate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](C)NC(=O)CCCCCCC\C=C/CCCCCCO

InChI Identifier

InChI=1S/C20H37NO4/c1-18(20(24)25-2)21-19(23)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22/h3,5,18,22H,4,6-17H2,1-2H3,(H,21,23)/b5-3-/t18-/m0/s1

InChI Key

XWFACHYZFVZDPE-AJNOYIKESA-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
Roseovarius	NPAtlas	29261310
Roseovarius tolerans	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.99	ALOGPS
logP	4.07	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	12.85	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	102.2 m³·mol⁻¹	ChemAxon
Polarizability	42.97 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

NPA022537

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

64808808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bruns H, Herrmann J, Muller R, Wang H, Wagner Dobler I, Schulz S: Oxygenated N-Acyl Alanine Methyl Esters (NAMEs) from the Marine Bacterium Roseovarius tolerans EL-164. J Nat Prod. 2018 Jan 26;81(1):131-139. doi: 10.1021/acs.jnatprod.7b00757. Epub 2017 Dec 20. [PubMed:29261310 ]

Showing NP-Card for (Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester (NP0017386)

MOL for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

3D MOL for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

3D SDF for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

3D-SDF for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

PDB for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

3D PDB for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

SMILES for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

INCHI for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

Structure for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)

3D Structure for NP0017386 ((Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester)