NP-MRD: Showing NP-Card for N

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Record Information

Version

1.0

Created at

2021-01-06 06:16:24 UTC

Updated at

2021-07-15 17:35:01 UTC

NP-MRD ID

NP0020944

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N_12799

Provided By

NPAtlas

Description

N_12799 is found in Streptomyces sp. It was first documented in 2019 (PMID: 31887193). Based on a literature review a significant number of articles have been published on (4E)-6-oxooctadec-4-enoic acid (PMID: 34585949) (PMID: 34573642) (PMID: 34565316) (PMID: 34564535).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242120403D          

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    3.1752    1.9489    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    2.4747    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -1.3003   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    1.4353    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.0787    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.3154   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.7196   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -2.2092    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -4.0672   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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 21  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020944

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+

> <INCHI_KEY>
HBQAEEXTJXZQPO-NTCAYCPXSA-N

> <FORMULA>
C18H32O3

> <MOLECULAR_WEIGHT>
296.451

> <EXACT_MASS>
296.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.528419640455624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-6-oxooctadec-4-enoic acid

> <ALOGPS_LOGP>
6.00

> <JCHEM_LOGP>
5.964325872

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.484041375268436

> <JCHEM_PKA_STRONGEST_BASIC>
-4.716346365745384

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
88.02029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-6-oxooctadec-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 52  0  0  0  0  0  0  0  0999 V2000
   -5.8993   -3.0640   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -1.6362    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.8445   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.5837   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    0.6846    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    0.0789    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    0.7367    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    2.1937    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    2.8715   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    2.3270   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    2.3841    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    1.8551    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.4351    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.2335    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.2591    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    0.3786    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -0.2379    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.6840   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -2.3435   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790   -1.7208   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -3.6818   -0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670   -3.1636   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -3.2784   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470   -3.7222    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860   -1.1933    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543   -1.6917    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -1.3372   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -0.9290   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    1.1045   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    1.1068   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    1.7535    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.1653    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -1.0021    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.1808    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.6500   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.1800    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    2.6693    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.3129    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    3.9575   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    2.7630   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    1.3226   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    2.9733   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    1.7799    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    3.4351    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.9489    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    2.4747    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -1.3003   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    1.4353    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.0787    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.3154   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.7196   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -2.2092    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -4.0672   -1.7385 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  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  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      -5.899  -3.064  -0.469  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.886  -1.636   0.100  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.999  -0.845  -0.835  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.896   0.584  -0.406  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.321   0.685   0.980  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.957   0.079   1.014  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.976   0.737   0.076  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.779   2.194   0.384  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.820   2.872  -0.522  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.583   2.327  -0.522  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.256   2.384   0.792  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.652   1.855   0.726  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.684   0.435   0.357  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.656  -0.234   0.234  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.967  -0.259   0.117  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.119   0.379   0.229  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.449  -0.238   0.007  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.303  -1.684  -0.359  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.602  -2.344  -0.595  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.679  -1.721  -0.491  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.606  -3.682  -0.938  0.00  0.00           O+0
HETATM   22  H   UNK     0      -6.567  -3.164  -1.326  0.00  0.00           H+0
HETATM   23  H   UNK     0      -4.822  -3.278  -0.711  0.00  0.00           H+0
HETATM   24  H   UNK     0      -6.147  -3.722   0.384  0.00  0.00           H+0
HETATM   25  H   UNK     0      -6.886  -1.193   0.122  0.00  0.00           H+0
HETATM   26  H   UNK     0      -5.454  -1.692   1.120  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.012  -1.337  -0.881  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.427  -0.929  -1.864  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.892   1.105  -0.474  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.257   1.107  -1.153  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.320   1.754   1.308  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.962   0.165   1.719  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.960  -1.002   0.793  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.542   0.181   2.050  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.280   0.650  -0.979  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.031   0.180   0.180  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.792   2.669   0.279  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.535   2.313   1.463  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.814   3.958  -0.310  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.201   2.763  -1.572  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.636   1.323  -0.961  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.169   2.973  -1.245  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.633   1.780   1.517  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.336   3.435   1.158  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.175   1.949   1.731  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.304   2.475   0.059  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.998  -1.300  -0.155  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.040   1.435   0.506  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.144  -0.079   0.858  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.900   0.315  -0.866  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.730  -1.720  -1.318  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.716  -2.209   0.426  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.097  -4.067  -1.738  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   25   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4    3    5   29   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   33   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9    8   10   39   40                                             
CONECT   10    9   11   41   42                                             
CONECT   11   10   12   43   44                                             
CONECT   12   11   13   45   46                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   47                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18   49   50                                             
CONECT   18   17   19   51   52                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   53                                                       
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   21                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

RDKit          3D

53 52  0  0  0  0  0  0  0  0999 V2000
   -5.8993   -3.0640   -0.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8858   -1.6362    0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.8445   -0.8347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8962    0.5837   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    0.6846    0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570    0.0789    1.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9759    0.7367    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7788    2.1937    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8204    2.8715   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    2.3270   -0.5215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    2.3841    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6516    1.8551    0.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.4351    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -0.2335    0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -0.2591    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    0.3786    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -0.2379    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031   -1.6840   -0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021   -2.3435   -0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790   -1.7208   -0.4909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6057   -3.6818   -0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5670   -3.1636   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8225   -3.2784   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1470   -3.7222    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8860   -1.1933    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4543   -1.6917    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121   -1.3372   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4268   -0.9290   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919    1.1045   -0.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2568    1.1068   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200    1.7535    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615    0.1653    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -1.0021    0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5423    0.1808    2.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2797    0.6500   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308    0.1800    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    2.6693    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5349    2.3129    1.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137    3.9575   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    2.7630   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    1.3226   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    2.9733   -1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    1.7799    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3364    3.4351    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752    1.9489    1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    2.4747    0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9976   -1.3003   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0404    1.4353    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.0787    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9000    0.3154   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7302   -1.7196   -1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7161   -2.2092    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0971   -4.0672   -1.7385 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  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  0
  9 40  1  0
 10 41  1  0
 10 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 15 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 18 51  1  0
 18 52  1  0
 21 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(4E)-6-Oxooctadec-4-enoate	Generator

Chemical Formula

C₁₈H₃₂O₃

Average Mass

296.4510 Da

Monoisotopic Mass

296.23514 Da

IUPAC Name

(4E)-6-oxooctadec-4-enoic acid

Traditional Name

(4E)-6-oxooctadec-4-enoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(=O)\C=C\CCC(O)=O

InChI Identifier

InChI=1S/C18H32O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h12,15H,2-11,13-14,16H2,1H3,(H,20,21)/b15-12+

InChI Key

HBQAEEXTJXZQPO-NTCAYCPXSA-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	31887193

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	6	ALOGPS
logP	5.96	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	88.02 m³·mol⁻¹	ChemAxon
Polarizability	36.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027159

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sebak M, Saafan AE, AbdelGhani S, Bakeer W, El-Gendy AO, Espriu LC, Duncan K, Edrada-Ebel R: Bioassay- and metabolomics-guided screening of bioactive soil actinomycetes from the ancient city of Ihnasia, Egypt. PLoS One. 2019 Dec 30;14(12):e0226959. doi: 10.1371/journal.pone.0226959. eCollection 2019. [PubMed:31887193 ]
Li X, Sun L, Zhao J, Tu K, Xue J, Guo X, Zhang G: Mutations in the Methyltransferase Motifs of L Protein Attenuate Newcastle Disease Virus by Regulating Viral Translation and Cell-to-Cell Spread. Microbiol Spectr. 2021 Sep 29:e0131221. doi: 10.1128/Spectrum.01312-21. [PubMed:34585949 ]
Dado-Senn B, Skibiel AL, Dahl GE, Arriola Apelo SI, Laporta J: Dry Period Heat Stress Impacts Mammary Protein Metabolism in the Subsequent Lactation. Animals (Basel). 2021 Sep 13;11(9). pii: ani11092676. doi: 10.3390/ani11092676. [PubMed:34573642 ]
Lebedeva MV, Nikonova EY, Terentiev AA, Taranov VV, Babakov AV, Nikonov OS: VPg of Potato Virus Y and Potato Cap-Binding eIF4E Factors: Selective Interaction and Its Supposed Mechanism. Biochemistry (Mosc). 2021 Sep;86(9):1128-1138. doi: 10.1134/S000629792109008X. [PubMed:34565316 ]
Kuldeep, Badenhorst WD, Kauranen P, Pajari H, Ruismaki R, Mannela P, Murtomaki L: Bipolar Membrane Electrodialysis for Sulfate Recycling in the Metallurgical Industries. Membranes (Basel). 2021 Sep 18;11(9). pii: membranes11090718. doi: 10.3390/membranes11090718. [PubMed:34564535 ]

Showing NP-Card for N_12799 (NP0020944)

MOL for NP0020944 (N_12799)

3D MOL for NP0020944 (N_12799)

3D SDF for NP0020944 (N_12799)

3D-SDF for NP0020944 (N_12799)

PDB for NP0020944 (N_12799)

3D PDB for NP0020944 (N_12799)

SMILES for NP0020944 (N_12799)

INCHI for NP0020944 (N_12799)

Structure for NP0020944 (N_12799)

3D Structure for NP0020944 (N_12799)