NP-MRD: Showing NP-Card for Timnodonyl-CoA (NP0334204)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-09 22:37:43 UTC

Updated at

2024-09-09 22:37:43 UTC

NP-MRD ID

NP0334204

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Timnodonyl-CoA

Description

Timnodonyl coenzyme A is an intermediate in the biosynthesis of fatty acids. Timnodonyl CoA is produced from linolenyl- CoA. [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05252301102D          

 74 76  0  0  1  0            999 V2000
   18.3799    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3989   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2239    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654    5.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2365    5.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2365    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3799    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0944    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0944    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8088   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5233    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2378   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2391    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9535   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0957   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3812    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8127   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5259   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7866    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0659   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5272   -0.2980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5246   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9522    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9591    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4204    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6134    0.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0970    0.1145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.6265    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2054    0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3825   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8329   -0.0204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.8114   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3802    0.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8101    0.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6680    0.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5403    1.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1192    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8728   -0.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6534   -0.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5246   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9522    0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7560    1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3825   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9788    1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3649    2.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3434    2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7963   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9713    0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5423   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3673    0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0982   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2404   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2809   -0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0003    1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6693   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1719    1.8815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.3838   -0.7105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.9548   -0.7105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6667   -0.2980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.5704   -1.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.2443    0.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.8432    0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970   -0.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.1286   -0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 69  1  0  0  0  0
 30 26  1  6  0  0  0
 26 61  1  0  0  0  0
 27 41  1  0  0  0  0
 27 62  1  0  0  0  0
 28 45  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  2  0  0  0  0
 29 48  1  0  0  0  0
 30 70  1  1  0  0  0
 30 35  1  0  0  0  0
 30 63  1  0  0  0  0
 31 43  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  2  0  0  0  0
 32 69  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 33 47  1  0  0  0  0
 34 71  1  0  0  0  0
 35 34  1  0  0  0  0
 40 34  1  0  0  0  0
 34 51  1  0  0  0  0
 35 72  1  1  0  0  0
 35 64  1  6  0  0  0
 36 73  1  1  0  0  0
 36 39  1  0  0  0  0
 36 41  1  0  0  0  0
 36 52  1  0  0  0  0
 37 42  1  0  0  0  0
 37 45  1  0  0  0  0
 38 46  2  0  0  0  0
 38 48  1  0  0  0  0
 39 44  2  0  0  0  0
 39 53  1  0  0  0  0
 40 74  1  1  0  0  0
 40 48  1  6  0  0  0
 40 63  1  0  0  0  0
 54 66  1  0  0  0  0
 55 66  1  0  0  0  0
 56 66  2  0  0  0  0
 57 67  1  0  0  0  0
 58 67  2  0  0  0  0
 59 68  1  0  0  0  0
 60 68  2  0  0  0  0
 61 67  1  0  0  0  0
 62 68  1  0  0  0  0
 64 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
M  END


  Mrv2104 05252301102D          

 74 76  0  0  1  0            999 V2000
   18.3799    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3989   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2239    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654    5.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2365    5.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220    4.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220    3.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075    3.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8075    2.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220    2.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5220    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2365    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9509    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6654    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3799    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0944    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0944    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8088   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5233    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2378   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2391    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9535   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0957   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3812    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8127   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5259   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7866    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0659   -0.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5272   -0.2980    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5246   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9522    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9591    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4204    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6134    0.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0970    0.1145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.6265    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2054    0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3825   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8329   -0.0204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.8114   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3802    0.3202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8101    0.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.6680    0.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.5403    1.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.1192    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8728   -0.6496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.6534   -0.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5246   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9522    0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.7560    1.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970    0.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3825   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9788    1.7100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3649    2.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3434    2.6885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7963   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9713    0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5423   -1.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3673    0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0982   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2404   -0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.2809   -0.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.0003    1.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6693   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1719    1.8815    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   33.3838   -0.7105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.9548   -0.7105    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.6667   -0.2980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.5704   -1.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.2443    0.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   34.8432    0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   29.0970   -0.7105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   37.1286   -0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 69  1  0  0  0  0
 30 26  1  6  0  0  0
 26 61  1  0  0  0  0
 27 41  1  0  0  0  0
 27 62  1  0  0  0  0
 28 45  2  0  0  0  0
 28 46  1  0  0  0  0
 29 47  2  0  0  0  0
 29 48  1  0  0  0  0
 30 70  1  1  0  0  0
 30 35  1  0  0  0  0
 30 63  1  0  0  0  0
 31 43  2  0  0  0  0
 31 49  1  0  0  0  0
 32 50  2  0  0  0  0
 32 69  1  0  0  0  0
 33 37  2  0  0  0  0
 33 38  1  0  0  0  0
 33 47  1  0  0  0  0
 34 71  1  0  0  0  0
 35 34  1  0  0  0  0
 40 34  1  0  0  0  0
 34 51  1  0  0  0  0
 35 72  1  1  0  0  0
 35 64  1  6  0  0  0
 36 73  1  1  0  0  0
 36 39  1  0  0  0  0
 36 41  1  0  0  0  0
 36 52  1  0  0  0  0
 37 42  1  0  0  0  0
 37 45  1  0  0  0  0
 38 46  2  0  0  0  0
 38 48  1  0  0  0  0
 39 44  2  0  0  0  0
 39 53  1  0  0  0  0
 40 74  1  1  0  0  0
 40 48  1  6  0  0  0
 40 63  1  0  0  0  0
 54 66  1  0  0  0  0
 55 66  1  0  0  0  0
 56 66  2  0  0  0  0
 57 67  1  0  0  0  0
 58 67  2  0  0  0  0
 59 68  1  0  0  0  0
 60 68  2  0  0  0  0
 61 67  1  0  0  0  0
 62 68  1  0  0  0  0
 64 66  1  0  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334204

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C(\O)=N\CC\C(O)=N\CCSC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5+,9-8+,12-11+,15-14+,18-17+/t30-,34?,35+,36+,40-/m1/s1

> <INCHI_KEY>
JWZLRYCDDXHXDL-WJLLIUQCSA-N

> <FORMULA>
C41H64N7O17P3S

> <MOLECULAR_WEIGHT>
1051.98

> <EXACT_MASS>
1051.329225797

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
104.43453997841686

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(Z,2R)-4-({[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(Z)-{2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_LOGP>
2.0185895605558373

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
0.912911771180985

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.819684813319751

> <JCHEM_PKA_STRONGEST_BASIC>
4.859550493888697

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
261.67830000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(Z)-{2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      34.309   8.684   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      54.878  -1.890   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      56.418   0.777   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.975   9.454   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      31.642   8.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      30.308   9.454   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.974   8.684   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.974   7.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.641   6.374   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.641   4.834   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.974   4.064   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.974   2.524   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      30.308   1.754   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.642   2.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.975   1.754   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      34.309   2.524   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.643   1.754   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.643   0.214   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      36.976  -0.556   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.310   0.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      39.644  -0.556   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      48.980   0.214   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      50.313  -0.556   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.979  -0.556   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      43.645   0.214   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      64.984  -1.326   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      56.982  -1.326   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      72.402   3.382   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      71.056  -1.533   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      66.317  -0.556   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      47.646  -0.556   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      40.978   0.214   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      72.724   0.319   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      67.985   1.296   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      66.478   0.975   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      54.314   0.214   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      73.970   1.224   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      71.317   0.945   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      52.981  -0.556   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      68.755  -0.038   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      55.648  -0.556   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      75.376   0.598   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      46.312   0.214   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      51.647   0.214   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      73.809   2.756   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      71.156   2.477   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      72.563  -1.213   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      70.286  -0.199   0.000  0.00  0.00           N+0
HETATM   49  O   UNK     0      47.646  -2.096   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      40.978   1.754   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      68.611   2.702   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      54.314   1.754   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      52.981  -2.096   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      67.160   3.192   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      64.148   3.832   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      65.974   5.018   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      63.086  -2.660   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      61.546   0.007   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      58.879  -2.660   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      60.419   0.007   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      63.650  -0.556   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      58.315  -0.556   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      67.724  -1.183   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      65.334   2.006   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      60.983  -2.096   0.000  0.00  0.00           O+0
HETATM   66  P   UNK     0      65.654   3.512   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0      62.316  -1.326   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0      59.649  -1.326   0.000  0.00  0.00           P+0
HETATM   69  S   UNK     0      42.311  -0.556   0.000  0.00  0.00           S+0
HETATM   70  H   UNK     0      66.398  -2.094   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      69.523   1.376   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      65.041   0.423   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      54.314  -1.326   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      69.307  -1.476   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
CONECT    4    1    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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   32                                                       
CONECT   22   23   31                                                       
CONECT   23   22   44                                                       
CONECT   24   25   43                                                       
CONECT   25   24   69                                                       
CONECT   26   30   61                                                       
CONECT   27   41   62                                                       
CONECT   28   45   46                                                       
CONECT   29   47   48                                                       
CONECT   30   26   70   35   63                                             
CONECT   31   22   43   49                                                  
CONECT   32   21   50   69                                                  
CONECT   33   37   38   47                                                  
CONECT   34   71   35   40   51                                             
CONECT   35   30   34   72   64                                             
CONECT   36   73   39   41   52                                             
CONECT   37   33   42   45                                                  
CONECT   38   33   46   48                                                  
CONECT   39   36   44   53                                                  
CONECT   40   34   74   48   63                                             
CONECT   41    2    3   27   36                                             
CONECT   42   37                                                            
CONECT   43   24   31                                                       
CONECT   44   23   39                                                       
CONECT   45   28   37                                                       
CONECT   46   28   38                                                       
CONECT   47   29   33                                                       
CONECT   48   29   38   40                                                  
CONECT   49   31                                                            
CONECT   50   32                                                            
CONECT   51   34                                                            
CONECT   52   36                                                            
CONECT   53   39                                                            
CONECT   54   66                                                            
CONECT   55   66                                                            
CONECT   56   66                                                            
CONECT   57   67                                                            
CONECT   58   67                                                            
CONECT   59   68                                                            
CONECT   60   68                                                            
CONECT   61   26   67                                                       
CONECT   62   27   68                                                       
CONECT   63   30   40                                                       
CONECT   64   35   66                                                       
CONECT   65   67   68                                                       
CONECT   66   54   55   56   64                                             
CONECT   67   57   58   61   65                                             
CONECT   68   59   60   62   65                                             
CONECT   69   25   32                                                       
CONECT   70   30                                                            
CONECT   71   34                                                            
CONECT   72   35                                                            
CONECT   73   36                                                            
CONECT   74   40                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄N₇O₁₇P₃S

Average Mass

1051.9800 Da

Monoisotopic Mass

1051.32923 Da

IUPAC Name

(Z,2R)-4-({[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-N-{2-[(Z)-{2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

Traditional Name

(Z,2R)-4-[({[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-N-{2-[(Z)-{2-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl]ethyl}-3,3-dimethylbutanimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(\O)=N\CC\C(O)=N\CCSC(=O)CCC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)C([H])(O)[C@@]1([H])OP(O)(O)=O

InChI Identifier

InChI=1S/C41H64N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(50)69-25-24-43-31(49)22-23-44-39(53)36(52)41(2,3)27-62-68(59,60)65-67(57,58)61-26-30-35(64-66(54,55)56)34(51)40(63-30)48-29-47-33-37(42)45-28-46-38(33)48/h5-6,8-9,11-12,14-15,17-18,28-30,34-36,40,51-52H,4,7,10,13,16,19-27H2,1-3H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b6-5+,9-8+,12-11+,15-14+,18-17+/t30-,34?,35+,36+,40-/m1/s1

InChI Key

JWZLRYCDDXHXDL-WJLLIUQCSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyl coas. These are organic compounds containing a coenzyme A substructure linked to an acyl chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Acyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
Organic pyrophosphate
Imidazopyrimidine
Monoalkyl phosphate
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
2-imidazoline
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Formamidine
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidamide
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.02	ChemAxon
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.86	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	370.61 Å²	ChemAxon
Rotatable Bond Count	33	ChemAxon
Refractivity	261.68 m³·mol⁻¹	ChemAxon
Polarizability	104.43 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

Not Available

Showing NP-Card for Timnodonyl-CoA (NP0334204)

MOL for NP0334204 (Timnodonyl-CoA)

3D MOL for NP0334204 (Timnodonyl-CoA)

3D SDF for NP0334204 (Timnodonyl-CoA)

3D-SDF for NP0334204 (Timnodonyl-CoA)

PDB for NP0334204 (Timnodonyl-CoA)

3D PDB for NP0334204 (Timnodonyl-CoA)

SMILES for NP0334204 (Timnodonyl-CoA)

INCHI for NP0334204 (Timnodonyl-CoA)

Structure for NP0334204 (Timnodonyl-CoA)

3D Structure for NP0334204 (Timnodonyl-CoA)