NP-MRD: Showing NP-Card for 2-trans,4-trans-Octadienoyl-CoA (NP0086939)

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Record Information

Version

2.0

Created at

2022-05-11 16:35:12 UTC

Updated at

2022-05-11 16:35:12 UTC

NP-MRD ID

NP0086939

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-trans,4-trans-Octadienoyl-CoA

Description

2-Trans,4-trans-Octadienoyl-CoA, also known as S-[2E,4E]-octadienoate, belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms. 2-Trans,4-trans-Octadienoyl-CoA is an intermediate within the mitochondrial metabolism pathway responsible for the beta-oxidation of unsaturated fatty acids with double bonds extending from odd-numbered carbon atoms. 2-Trans,4-trans-Octadienoyl-CoA is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231219282D          

 57 59  0  0  1  0            999 V2000
    5.3983  -13.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656  -13.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8194  -13.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9055  -14.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9902  -11.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1833  -11.8034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6033  -12.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3179  -11.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8477  -12.5571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0272  -12.4710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.1463  -10.9645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3258  -10.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5702  -11.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8557  -11.6640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0323  -12.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6033  -13.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4753  -13.0841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0323  -13.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1021  -11.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3179  -13.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0158  -10.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2603  -13.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7468  -11.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6683  -12.9125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.8398  -12.1055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4967  -13.7195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8613  -12.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2621  -10.1723    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.5084   -9.8368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9266  -10.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5977   -9.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8410  -10.3217    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1736  -10.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3260  -10.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3561   -9.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2404  -13.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9079  -12.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615  -13.0450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3290  -12.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0826  -12.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7502  -12.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5038  -12.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1713  -12.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9249  -12.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5924  -12.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2598  -11.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074  -11.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0773  -12.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0111  -13.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0850  -11.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427  -11.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868  -12.8589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445  -13.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770  -13.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234  -13.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023  -13.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  1  0  0  0
  7  5  1  0  0  0  0
 12  5  1  0  0  0  0
  9  6  1  0  0  0  0
 13  6  1  0  0  0  0
  8  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 22  1  6  0  0  0
 10 17  1  6  0  0  0
 14 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
 14 19  1  1  0  0  0
 23 15  1  0  0  0  0
 18 15  2  0  0  0  0
 20 16  2  0  0  0  0
 24 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 28 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 32  1  0  0  0  0
 46 33  1  0  0  0  0
 37 36  1  0  0  0  0
 52 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 51 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 50 43  2  0  0  0  0
 45 44  1  0  0  0  0
 49 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
 48 45  1  0  0  0  0
  3 52  1  0  0  0  0
 53  1  1  0  0  0  0
 54 53  2  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  END

     RDKit          3D

103105  0  0  0  0  0  0  0  0999 V2000
   15.7220    0.4410   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762    1.2374    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0413   -0.6467    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7355   -0.7512    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289   -1.6171   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6290   -1.6187   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183   -2.3538   -1.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8196   -3.0807   -2.0109 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9179   -2.2211   -0.3871 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -1.9558    1.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2541   -0.7161    2.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390    0.5009    1.7928 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    1.0292    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5138    0.4313   -0.5304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    2.3698    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5029    2.0781   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.3355   -0.0434 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    0.6568   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127    0.6297   -1.9047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    0.0343    0.1589 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3003    0.5567    1.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698   -0.0974   -0.5538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4467    1.2300   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9910   -0.5607    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6284   -1.7671    2.0117 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4604    1.2242   -1.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733    0.7210   -1.4133 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -9.5361   -0.8429    1.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5221   -0.2418    2.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9960   -1.0356    3.1932 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3231   -2.1902    2.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8549   -3.3447    3.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1025   -3.4626    4.5382 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0933   -4.3706    2.3362 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8368   -4.2882    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3125   -3.1469    0.4916 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0538   -2.0897    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2317    2.1255   -2.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3715    4.2121   -1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8817    0.9392    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6103   -1.1918   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.1373    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3375   -2.2338   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3114   -0.9296    0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562   -2.8274    1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7798   -2.2523    1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1783    0.7850    2.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9332   -3.1110    5.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3348   -3.9664    5.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0156   -5.0959    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6657    1.1513   -0.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0196    0.1870   -2.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    2.4318   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3037    5.5420   -3.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0830    4.7045   -2.2278 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
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 51100  1  0
 52101  1  1
 56102  1  0
 57103  1  0
 41 95  1  0
 47 98  1  0
 45 96  1  0
 45 97  1  0
M  END


  Mrv0541 02231219282D          

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   12.5038  -12.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5924  -12.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2598  -11.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1074  -11.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0773  -12.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0111  -13.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0850  -11.4409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2427  -11.7396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4868  -12.8589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445  -13.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770  -13.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234  -13.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560  -13.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023  -13.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  1  0  0  0
  7  5  1  0  0  0  0
 12  5  1  0  0  0  0
  9  6  1  0  0  0  0
 13  6  1  0  0  0  0
  8  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
 11  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 22  1  6  0  0  0
 10 17  1  6  0  0  0
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 12 11  2  0  0  0  0
 14 13  1  0  0  0  0
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 23 15  1  0  0  0  0
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 24 17  1  0  0  0  0
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 28 21  1  0  0  0  0
 25 24  1  0  0  0  0
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 27 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
 32 29  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  2  0  0  0  0
 35 32  1  0  0  0  0
 46 33  1  0  0  0  0
 37 36  1  0  0  0  0
 52 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 51 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 44 43  1  0  0  0  0
 50 43  2  0  0  0  0
 45 44  1  0  0  0  0
 49 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 45  1  0  0  0  0
 48 45  1  0  0  0  0
  3 52  1  0  0  0  0
 53  1  1  0  0  0  0
 54 53  2  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086939

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-6+,9-8+/t18-,22-,23-,24?,28-/m1/s1

> <INCHI_KEY>
HOQIPZYVEOMJGX-LEIHBCTOSA-N

> <FORMULA>
C29H46N7O17P3S

> <MOLECULAR_WEIGHT>
889.699

> <EXACT_MASS>
889.188373307

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
82.55511511310004

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4E)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
-4.182596531633019

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.678771179858151

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8252479627216065

> <JCHEM_PKA_STRONGEST_BASIC>
4.946047024039826

> <JCHEM_POLAR_SURFACE_AREA>
363.62999999999994

> <JCHEM_REFRACTIVITY>
202.04980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4E)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      10.077 -25.187   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.322 -24.282   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.729 -24.908   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.890 -26.440   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      39.182 -21.713   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      37.675 -22.033   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      40.326 -22.743   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.660 -21.973   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      37.049 -23.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      35.518 -23.279   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      41.340 -20.467   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      39.808 -20.306   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      36.531 -21.003   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      35.197 -21.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      42.994 -22.743   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      40.326 -24.283   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      34.487 -24.424   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      42.994 -24.283   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      33.791 -21.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      41.660 -25.053   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      33.630 -19.615   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      37.819 -24.774   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      44.327 -21.973   0.000  0.00  0.00           N+0
HETATM   24  P   UNK     0      32.981 -24.103   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      33.301 -22.597   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      32.661 -25.610   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      31.474 -23.783   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      32.223 -18.988   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      30.816 -18.362   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      31.596 -20.395   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      32.849 -17.581   0.000  0.00  0.00           O+0
HETATM   32  P   UNK     0      29.570 -19.267   0.000  0.00  0.00           P+0
HETATM   33  O   UNK     0      28.324 -20.172   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      30.475 -20.513   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      28.665 -18.021   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      15.382 -24.630   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.628 -23.725   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      18.035 -24.351   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      19.281 -23.446   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.688 -24.072   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      21.934 -23.167   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      23.341 -23.793   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      24.586 -22.888   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      25.993 -23.514   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.239 -22.609   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.485 -21.704   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.334 -21.363   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.144 -23.855   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      26.154 -25.046   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      24.425 -21.356   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.120 -21.914   0.000  0.00  0.00           O+0
HETATM   52  S   UNK     0      13.975 -24.003   0.000  0.00  0.00           S+0
HETATM   53  C   UNK     0       8.670 -24.561   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.424 -25.466   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.017 -24.840   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.771 -25.745   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.364 -25.118   0.000  0.00  0.00           C+0
CONECT    1    2   53                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   52                                                  
CONECT    4    3                                                            
CONECT    5    6    7   12                                                  
CONECT    6    5    9   13                                                  
CONECT    7    5    8   16                                                  
CONECT    8    7   15   11                                                  
CONECT    9    6   10   22                                                  
CONECT   10    9   17   14                                                  
CONECT   11    8   12                                                       
CONECT   12    5   11                                                       
CONECT   13    6   14                                                       
CONECT   14   10   13   19                                                  
CONECT   15    8   23   18                                                  
CONECT   16    7   20                                                       
CONECT   17   10   24                                                       
CONECT   18   15   20                                                       
CONECT   19   14   21                                                       
CONECT   20   16   18                                                       
CONECT   21   19   28                                                       
CONECT   22    9                                                            
CONECT   23   15                                                            
CONECT   24   17   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28   21   29   30   31                                             
CONECT   29   28   32                                                       
CONECT   30   28                                                            
CONECT   31   28                                                            
CONECT   32   29   33   34   35                                             
CONECT   33   32   46                                                       
CONECT   34   32                                                            
CONECT   35   32                                                            
CONECT   36   37   52                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   51                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   47   48                                             
CONECT   46   33   45                                                       
CONECT   47   45                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   43                                                            
CONECT   51   39                                                            
CONECT   52   36    3                                                       
CONECT   53    1   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  118    0
END

View in JSmol

Synonyms

Value	Source
S-[2E,4E]-Octadienoate	HMDB
S-[2E,4E]-Octadienoate CoA	HMDB
S-[2E,4E]-Octadienoate coenzyme A	HMDB
S-[2E,4E]-Octadienoic acid	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4E)-octa-2,4-dienoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4E)-octa-2,4-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	HMDB
4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[(2E,4E)-octa-2,4-dienoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	HMDB

Chemical Formula

C₂₉H₄₆N₇O₁₇P₃S

Average Mass

889.6990 Da

Monoisotopic Mass

889.18837 Da

IUPAC Name

{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4E)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3-hydroxy-2,2-dimethyl-3-{[2-({2-[(2E,4E)-octa-2,4-dienoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}propoxy)phosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

CCC\C=C\C=C\C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)O)N1C=NC2=C1N=CN=C2N

InChI Identifier

InChI=1S/C29H46N7O17P3S/c1-4-5-6-7-8-9-20(38)57-13-12-31-19(37)10-11-32-27(41)24(40)29(2,3)15-50-56(47,48)53-55(45,46)49-14-18-23(52-54(42,43)44)22(39)28(51-18)36-17-35-21-25(30)33-16-34-26(21)36/h6-9,16-18,22-24,28,39-40H,4-5,10-15H2,1-3H3,(H,31,37)(H,32,41)(H,45,46)(H,47,48)(H2,30,33,34)(H2,42,43,44)/b7-6+,9-8+/t18-,22-,23-,24?,28-/m1/s1

InChI Key

HOQIPZYVEOMJGX-LEIHBCTOSA-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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain 2-enoyl coas. These are organic compounds containing a coenzyme A substructure linked to a medium-chain 2-enoyl chain of 5 to 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Medium-chain 2-enoyl CoAs

Alternative Parents

Substituents

Coenzyme a or derivatives
Purine ribonucleoside 3',5'-bisphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside diphosphate
Ribonucleoside 3'-phosphate
Pentose phosphate
Pentose-5-phosphate
Beta amino acid or derivatives
Glycosyl compound
N-glycosyl compound
6-aminopurine
Monosaccharide phosphate
Organic pyrophosphate
Pentose monosaccharide
Imidazopyrimidine
Purine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
N-acyl-amine
N-substituted imidazole
Organic phosphoric acid derivative
Monosaccharide
Pyrimidine
Alkyl phosphate
Fatty amide
Phosphoric acid ester
Tetrahydrofuran
Imidazole
Azole
Heteroaromatic compound
Carbothioic s-ester
Secondary alcohol
Thiocarboxylic acid ester
Carboxamide group
Secondary carboxylic acid amide
Amino acid or derivatives
Sulfenyl compound
Thiocarboxylic acid or derivatives
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Primary amine
Organopnictogen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
Alcohol
Amine
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	0.61	ALOGPS
logP	-4.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	0.83	ChemAxon
pKa (Strongest Basic)	4.95	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	363.63 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	202.05 m³·mol⁻¹	ChemAxon
Polarizability	82.56 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

HMDB0002289

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB022951

KNApSAcK ID

Not Available

Chemspider ID

13628330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6596

PubChem Compound

21252282

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 2-trans,4-trans-Octadienoyl-CoA (NP0086939)

MOL for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

3D MOL for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

3D SDF for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

3D-SDF for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

PDB for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

3D PDB for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

SMILES for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

INCHI for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

Structure for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)

3D Structure for NP0086939 (2-trans,4-trans-Octadienoyl-CoA)