NP-MRD: Showing NP-Card for α-linolenoyl-CoA (NP0339963)

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Record Information

Version

2.0

Created at

2024-09-12 00:29:30 UTC

Updated at

2024-09-12 00:29:31 UTC

NP-MRD ID

NP0339963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

α-linolenoyl-CoA

Description

α-Linolenoyl-CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Based on a literature review a small amount of articles have been published on α-linolenoyl-CoA.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272303012D          

 67 69  0  0  0  0            999 V2000
   14.7527    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4671    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1816    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8961    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6106    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3250    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3250    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0395    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7540    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4684    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1829    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8974    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6119    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3263    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0408    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7553    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8987    2.1698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.6131    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3276    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0421    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7566    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7566    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4710    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1855    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9000    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6144    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6144    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3289    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3289    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0434    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4559    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6309    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7579    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4723    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1868    2.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.5993    1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7743    3.2967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   36.9013    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6157    2.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   37.2032    1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0282    3.2967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   38.3302    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0447    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7592    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5128    2.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0649    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8853    1.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2978    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1048    2.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1911    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8585    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6122    1.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.7723    0.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0186    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3511    0.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4374    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6524    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9879    0.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8454    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2323    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4477    1.0522    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7026    1.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1927    0.2676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.6631    1.3071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 53 59  2  0  0  0  0
 50 59  1  0  0  0  0
 49 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 47 62  1  0  0  0  0
M  CHG  4  40  -1  44  -1  66  -1  67  -1
M  END


  Mrv2104 05272303012D          

 67 69  0  0  0  0            999 V2000
   14.7527    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4671    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1816    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8961    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6106    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3250    2.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3250    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0395    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7540    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4684    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1829    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8974    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6119    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3263    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0408    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7553    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4697    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1842    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8987    2.1698    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.6131    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3276    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0421    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7566    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7566    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4710    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1855    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9000    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6144    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6144    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3289    1.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3289    0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0434    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4559    1.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6309    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7579    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4723    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.1868    2.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   36.5993    1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.7743    3.2967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   36.9013    2.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6157    2.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   37.2032    1.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0282    3.2967    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   38.3302    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.0447    2.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7592    2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5128    2.5053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0649    1.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8853    1.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2978    2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.1048    2.5214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.1911    1.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.8585    1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6122    1.5516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.7723    0.3955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.0186    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.3511    0.5449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.4374    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.6524    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.9879    0.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.8454    1.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2323    0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.4477    1.0522    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   38.7026    1.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.1927    0.2676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   37.6631    1.3071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  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  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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 53 59  2  0  0  0  0
 50 59  1  0  0  0  0
 49 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 64 66  1  0  0  0  0
 64 67  1  0  0  0  0
 47 62  1  0  0  0  0
M  CHG  4  40  -1  44  -1  66  -1  67  -1
M  END
> <DATABASE_ID>
NP0339963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4

> <INCHI_KEY>
OMKFKBGZHNJNEX-UHFFFAOYNA-J

> <FORMULA>
C39H60N7O17P3S

> <MOLECULAR_WEIGHT>
1023.92

> <EXACT_MASS>
1023.300119988

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
100.94749707197691

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadeca-9,12,15-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

> <JCHEM_LOGP>
0.21756338523492777

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.9219272969883877

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8257565645629537

> <JCHEM_PKA_STRONGEST_BASIC>
4.887053440723844

> <JCHEM_POLAR_SURFACE_AREA>
374.95

> <JCHEM_REFRACTIVITY>
244.71290000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadeca-9,12,15-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      27.538   6.360   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.872   5.590   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.206   6.360   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      31.539   5.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.873   6.360   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      34.207   5.590   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      34.207   4.050   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      35.540   3.280   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      36.874   4.050   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      38.208   3.280   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      39.541   4.050   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      40.875   3.280   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      42.209   4.050   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      43.542   3.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      44.876   4.050   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      46.210   3.280   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      47.544   4.050   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      48.877   3.280   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      48.877   1.740   0.000  0.00  0.00           O+0
HETATM   20  S   UNK     0      50.211   4.050   0.000  0.00  0.00           S+0
HETATM   21  C   UNK     0      51.545   3.280   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      52.878   4.050   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      54.212   3.280   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      55.546   4.050   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      55.546   5.590   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      56.879   3.280   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      58.213   4.050   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      59.547   3.280   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      60.880   4.050   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      60.880   5.590   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      62.214   3.280   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      62.214   1.740   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      63.548   4.050   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      64.318   2.717   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      62.778   5.384   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      64.881   4.820   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      66.215   4.050   0.000  0.00  0.00           O+0
HETATM   38  P   UNK     0      67.549   4.820   0.000  0.00  0.00           P+0
HETATM   39  O   UNK     0      68.319   3.487   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      66.779   6.154   0.000  0.00  0.00           O-1
HETATM   41  O   UNK     0      68.882   5.590   0.000  0.00  0.00           O+0
HETATM   42  P   UNK     0      70.216   4.820   0.000  0.00  0.00           P+0
HETATM   43  O   UNK     0      69.446   3.487   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      70.986   6.154   0.000  0.00  0.00           O-1
HETATM   45  O   UNK     0      71.550   4.050   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      72.883   4.820   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      74.217   4.050   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      75.624   4.677   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      76.654   3.532   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      78.186   3.693   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      78.956   5.027   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      80.462   4.707   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      80.623   3.175   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      81.869   2.270   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      83.276   2.896   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      81.708   0.738   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      80.301   0.112   0.000  0.00  0.00           C+0
HETATM   58  N   UNK     0      79.055   1.017   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      79.216   2.549   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      75.884   2.198   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      76.511   0.792   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      74.378   2.519   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      73.234   1.488   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0      71.769   1.964   0.000  0.00  0.00           P+0
HETATM   65  O   UNK     0      72.245   3.429   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      71.293   0.499   0.000  0.00  0.00           O-1
HETATM   67  O   UNK     0      70.304   2.440   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40   41                                             
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   62                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   60                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   53   50                                                  
CONECT   60   49   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   47                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   66   67                                             
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   64                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₆₀N₇O₁₇P₃S

Average Mass

1023.9200 Da

Monoisotopic Mass

1023.30012 Da

IUPAC Name

3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadeca-9,12,15-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl ({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxy)phosphonate

Traditional Name

3-hydroxy-2,2-dimethyl-3-[(2-{[2-(octadeca-9,12,15-trienoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propyl {[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methyl phosphonato}oxyphosphonate

CAS Registry Number

Not Available

SMILES

CCC=CCC=CCC=CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OCC1OC(C(O)C1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1/C39H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h5-6,8-9,11-12,26-28,32-34,38,49-50H,4,7,10,13-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4

InChI Key

OMKFKBGZHNJNEX-UHFFFAOYNA-J

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Long-chain fatty acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Pentose phosphate
Pentose-5-phosphate
Ribonucleoside 3'-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Imidazopyrimidine
Purine
Aminopyrimidine
N-substituted imidazole
Alkyl phosphate
Organic phosphoric acid derivative
N-acyl-amine
Monosaccharide
Pyrimidine
Fatty amide
Phosphoric acid ester
Imidolactam
Tetrahydrofuran
Imidazole
Heteroaromatic compound
Azole
Thiocarboxylic acid ester
Carbothioic s-ester
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Thiocarboxylic acid or derivatives
Sulfenyl compound
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Primary amine
Organic oxide
Amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

a CoA derivative (LINOLENOYL-COA )

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	0.22	ChemAxon
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.89	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	374.95 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	244.71 m³·mol⁻¹	ChemAxon
Polarizability	100.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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

Showing NP-Card for α-linolenoyl-CoA (NP0339963)

MOL for NP0339963 (α-linolenoyl-CoA)

3D MOL for NP0339963 (α-linolenoyl-CoA)

3D SDF for NP0339963 (α-linolenoyl-CoA)

3D-SDF for NP0339963 (α-linolenoyl-CoA)

PDB for NP0339963 (α-linolenoyl-CoA)

3D PDB for NP0339963 (α-linolenoyl-CoA)

SMILES for NP0339963 (α-linolenoyl-CoA)

INCHI for NP0339963 (α-linolenoyl-CoA)

Structure for NP0339963 (α-linolenoyl-CoA)

3D Structure for NP0339963 (α-linolenoyl-CoA)