NP-MRD: Showing NP-Card for Stearidonoyl-CoA (NP0334206)

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Record Information

Version

2.0

Created at

2024-09-09 22:38:11 UTC

Updated at

2024-09-09 22:38:11 UTC

NP-MRD ID

NP0334206

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Stearidonoyl-CoA

Description

Stearidonyl CoA or (6Z,9Z,12Z,15Z)-Octadecatetraenoyl-CoA is an intermediate in the biosynthesis of unsaturated fatty acids. (6Z,9Z,12Z,15Z)-Octadecatetraenoyl-CoA is generated from (9Z,12Z,15Z)-Octadecatrienoyl-CoA via the enzyme fatty acid desaturase 2(EC 1.14.19.-). [HMDB]

Structure

MOL SDF PDB SMILES InChI


  Mrv1572004261606522D          

 80 82  0  0  1  0            999 V2000
   -0.2068    8.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    9.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   10.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   10.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   11.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   12.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   12.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   13.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   14.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   15.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   15.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   16.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   16.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   23.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668   19.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6815   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0410   26.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   23.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7945   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   26.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   23.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9784   23.3416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3668   17.9021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1003   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604   25.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   24.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   25.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   26.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   25.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   23.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   17.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848   22.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   21.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   21.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   21.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   19.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109   24.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   21.9826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   22.0271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   20.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   10.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   10.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   11.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   12.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   14.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   13.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   15.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   16.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2679   22.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   23.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068   24.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   18.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   24.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 28 24  1  1  0  0  0
 29 20  1  0  0  0  0
 30 19  1  0  0  0  0
 33 28  1  0  0  0  0
 33 32  1  0  0  0  0
 35 31  2  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 32  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 25  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 22  1  4  0  0  0
 41 29  2  0  0  0  0
 42 21  1  4  0  0  0
 42 37  2  0  0  0  0
 43 26  2  0  0  0  0
 43 35  1  0  0  0  0
 44 26  1  0  0  0  0
 44 36  2  0  0  0  0
 45 27  2  0  0  0  0
 45 31  1  0  0  0  0
 46 27  1  0  0  0  0
 46 36  1  0  0  0  0
 38 46  1  1  0  0  0
 47 29  1  0  0  0  0
 48 30  2  0  0  0  0
 49 32  1  0  0  0  0
 34 50  1  6  0  0  0
 51 37  1  0  0  0  0
 59 24  1  0  0  0  0
 60 25  1  0  0  0  0
 61 28  1  0  0  0  0
 61 38  1  0  0  0  0
 33 62  1  6  0  0  0
 64 52  1  0  0  0  0
 64 53  1  0  0  0  0
 64 54  2  0  0  0  0
 64 62  1  0  0  0  0
 65 55  1  0  0  0  0
 65 56  2  0  0  0  0
 65 59  1  0  0  0  0
 65 63  1  0  0  0  0
 66 57  1  0  0  0  0
 66 58  2  0  0  0  0
 66 60  1  0  0  0  0
 66 63  1  0  0  0  0
 67 23  1  0  0  0  0
 67 30  1  0  0  0  0
 68  5  1  0  0  0  0
 69  6  1  0  0  0  0
 70  8  1  0  0  0  0
 71  9  1  0  0  0  0
 72 11  1  0  0  0  0
 73 12  1  0  0  0  0
 74 14  1  0  0  0  0
 75 15  1  0  0  0  0
 28 76  1  6  0  0  0
 77 32  1  0  0  0  0
 33 78  1  6  0  0  0
 34 79  1  6  0  0  0
 38 80  1  6  0  0  0
M  END


  Mrv1572004261606522D          

 80 82  0  0  1  0            999 V2000
   -0.2068    8.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1918   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    9.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   10.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   10.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   11.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   12.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   12.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   13.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   14.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   15.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   15.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   16.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   16.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2234   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3655   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   23.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668   19.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6815   25.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0410   26.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247   23.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7945   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   17.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3467   26.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5304   23.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9784   23.3416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3668   17.9021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.1003   26.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2604   25.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   17.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1179   24.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3668   18.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1866   27.5709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9379   17.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7678   26.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9279   25.1094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5930   26.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4535   25.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   18.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3509   23.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   17.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   16.6646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848   22.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0888   21.3695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9237   21.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2082   21.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3832   22.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2563   20.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102   22.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   19.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3109   24.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499   22.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   21.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   21.9826    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957   22.0271    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813   20.7896    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   17.4896    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   10.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   10.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   11.3021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   12.9521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   14.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   13.7771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213   15.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   16.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2679   22.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8261   23.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8068   24.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   18.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   24.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 28 24  1  1  0  0  0
 29 20  1  0  0  0  0
 30 19  1  0  0  0  0
 33 28  1  0  0  0  0
 33 32  1  0  0  0  0
 35 31  2  0  0  0  0
 36 31  1  0  0  0  0
 37 34  1  0  0  0  0
 38 32  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 39 25  1  0  0  0  0
 39 34  1  0  0  0  0
 40 35  1  0  0  0  0
 41 22  1  4  0  0  0
 41 29  2  0  0  0  0
 42 21  1  4  0  0  0
 42 37  2  0  0  0  0
 43 26  2  0  0  0  0
 43 35  1  0  0  0  0
 44 26  1  0  0  0  0
 44 36  2  0  0  0  0
 45 27  2  0  0  0  0
 45 31  1  0  0  0  0
 46 27  1  0  0  0  0
 46 36  1  0  0  0  0
 38 46  1  1  0  0  0
 47 29  1  0  0  0  0
 48 30  2  0  0  0  0
 49 32  1  0  0  0  0
 34 50  1  6  0  0  0
 51 37  1  0  0  0  0
 59 24  1  0  0  0  0
 60 25  1  0  0  0  0
 61 28  1  0  0  0  0
 61 38  1  0  0  0  0
 33 62  1  6  0  0  0
 64 52  1  0  0  0  0
 64 53  1  0  0  0  0
 64 54  2  0  0  0  0
 64 62  1  0  0  0  0
 65 55  1  0  0  0  0
 65 56  2  0  0  0  0
 65 59  1  0  0  0  0
 65 63  1  0  0  0  0
 66 57  1  0  0  0  0
 66 58  2  0  0  0  0
 66 60  1  0  0  0  0
 66 63  1  0  0  0  0
 67 23  1  0  0  0  0
 67 30  1  0  0  0  0
 68  5  1  0  0  0  0
 69  6  1  0  0  0  0
 70  8  1  0  0  0  0
 71  9  1  0  0  0  0
 72 11  1  0  0  0  0
 73 12  1  0  0  0  0
 74 14  1  0  0  0  0
 75 15  1  0  0  0  0
 28 76  1  6  0  0  0
 77 32  1  0  0  0  0
 33 78  1  6  0  0  0
 34 79  1  6  0  0  0
 38 80  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0334206

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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/C39H62N7O17P3S/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/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5+,9-8+,12-11+,15-14+/t28-,32?,33+,34+,38-/m1/s1

> <INCHI_KEY>
DDHCSALWDPRVCN-YCAQXKGISA-N

> <FORMULA>
C39H62N7O17P3S

> <MOLECULAR_WEIGHT>
1025.94

> <EXACT_MASS>
1025.313575732

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
100.35478833609977

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-4-({[({[(2R,3R,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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
-0.7262726953414738

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8898389175930657

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8194754295378406

> <JCHEM_PKA_STRONGEST_BASIC>
6.45122579090359

> <JCHEM_POLAR_SURFACE_AREA>
370.61000000000007

> <JCHEM_REFRACTIVITY>
251.35970000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(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-3,3-dimethyl-N-[2-({2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-16         0                                  
HETATM    1  C   UNK     0      -0.386  16.477   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.158  34.957   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.078  34.957   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.948  17.247   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.948  18.787   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.281  19.557   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.281  21.097   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.948  21.867   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.948  23.407   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.386  24.177   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.386  25.717   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.948  26.487   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.948  28.027   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.386  28.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.386  30.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.720  31.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.720  32.647   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.386  33.417   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.948  32.647   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.283  33.417   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.617  32.647   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.282  32.647   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.949  33.417   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.619  43.427   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.618  36.497   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.406  47.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.476  48.790   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.953  44.197   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.950  32.647   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.281  33.417   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      24.914  49.308   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      23.390  44.715   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      22.360  43.571   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.618  33.417   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.321  49.934   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.753  47.776   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.284  32.647   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      22.620  46.049   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      15.618  34.957   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      26.482  51.466   0.000  0.00  0.00           N+0
HETATM   41  N   UNK     0       7.616  33.417   0.000  0.00  0.00           N+0
HETATM   42  N   UNK     0      12.951  33.417   0.000  0.00  0.00           N+0
HETATM   43  N   UNK     0      27.567  49.029   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      25.999  46.871   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0      23.507  49.934   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      23.246  47.456   0.000  0.00  0.00           N+0
HETATM   47  O   UNK     0       8.950  31.107   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.281  34.957   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      24.922  44.554   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      16.952  32.647   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.284  31.107   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      20.505  42.179   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      22.566  39.890   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.391  40.004   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.055  39.784   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      17.515  42.451   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      18.492  38.807   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      15.412  38.807   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      19.619  41.887   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.952  37.267   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      21.114  45.729   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      22.680  42.065   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      16.952  40.347   0.000  0.00  0.00           O+0
HETATM   64  P   UNK     0      21.535  41.034   0.000  0.00  0.00           P+0
HETATM   65  P   UNK     0      18.285  41.117   0.000  0.00  0.00           P+0
HETATM   66  P   UNK     0      16.952  38.807   0.000  0.00  0.00           P+0
HETATM   67  S   UNK     0       3.615  32.647   0.000  0.00  0.00           S+0
HETATM   68  H   UNK     0      -0.386  19.557   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.615  18.787   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.386  21.097   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.281  24.177   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.720  26.487   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.281  25.717   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.720  28.027   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.948  31.107   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      21.033  42.659   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      23.942  43.278   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      22.039  45.077   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      14.284  34.187   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      24.158  46.130   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   39                                                            
CONECT    3   39                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6   68                                                  
CONECT    6    5    7   69                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   70                                                  
CONECT    9    8   10   71                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   72                                                  
CONECT   12   11   13   73                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   74                                                  
CONECT   15   14   16   75                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   30                                                       
CONECT   20   21   29                                                       
CONECT   21   20   42                                                       
CONECT   22   23   41                                                       
CONECT   23   22   67                                                       
CONECT   24   28   59                                                       
CONECT   25   39   60                                                       
CONECT   26   43   44                                                       
CONECT   27   45   46                                                       
CONECT   28   24   33   61   76                                             
CONECT   29   20   41   47                                                  
CONECT   30   19   48   67                                                  
CONECT   31   35   36   45                                                  
CONECT   32   33   38   49   77                                             
CONECT   33   28   32   62   78                                             
CONECT   34   37   39   50   79                                             
CONECT   35   31   40   43                                                  
CONECT   36   31   44   46                                                  
CONECT   37   34   42   51                                                  
CONECT   38   32   46   61   80                                             
CONECT   39    2    3   25   34                                             
CONECT   40   35                                                            
CONECT   41   22   29                                                       
CONECT   42   21   37                                                       
CONECT   43   26   35                                                       
CONECT   44   26   36                                                       
CONECT   45   27   31                                                       
CONECT   46   27   36   38                                                  
CONECT   47   29                                                            
CONECT   48   30                                                            
CONECT   49   32                                                            
CONECT   50   34                                                            
CONECT   51   37                                                            
CONECT   52   64                                                            
CONECT   53   64                                                            
CONECT   54   64                                                            
CONECT   55   65                                                            
CONECT   56   65                                                            
CONECT   57   66                                                            
CONECT   58   66                                                            
CONECT   59   24   65                                                       
CONECT   60   25   66                                                       
CONECT   61   28   38                                                       
CONECT   62   33   64                                                       
CONECT   63   65   66                                                       
CONECT   64   52   53   54   62                                             
CONECT   65   55   56   59   63                                             
CONECT   66   57   58   60   63                                             
CONECT   67   23   30                                                       
CONECT   68    5                                                            
CONECT   69    6                                                            
CONECT   70    8                                                            
CONECT   71    9                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   28                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   38                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  164    0
END

View in JSmol

Synonyms

Value	Source
(2R)-4-({[({[(2R,3R,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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,3R,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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidate	Generator
(2R)-4-({[({[(2R,3R,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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid	Generator

Chemical Formula

C₃₉H₆₂N₇O₁₇P₃S

Average Mass

1025.9400 Da

Monoisotopic Mass

1025.31358 Da

IUPAC Name

(2R)-4-({[({[(2R,3R,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-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

Traditional Name

(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-3,3-dimethyl-N-[2-({2-[(6E,9E,12E,15E)-octadeca-6,9,12,15-tetraenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]butanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CC)=C(\[H])C\C([H])=C(/[H])C\C([H])=C(/[H])C\C([H])=C(/[H])CCCCC(=O)SCCN=C(O)CCN=C(O)[C@]([H])(O)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/C39H62N7O17P3S/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/h5-6,8-9,11-12,14-15,26-28,32-34,38,49-50H,4,7,10,13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b6-5+,9-8+,12-11+,15-14+/t28-,32?,33+,34+,38-/m1/s1

InChI Key

DDHCSALWDPRVCN-YCAQXKGISA-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 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 diphosphate
Purine ribonucleoside bisphosphate
Purine ribonucleoside 3',5'-bisphosphate
Ribonucleoside 3'-phosphate
Pentose-5-phosphate
Pentose phosphate
N-glycosyl compound
Glycosyl compound
Pentose monosaccharide
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Monoalkyl phosphate
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
Monosaccharide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary alcohol
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	3.13	ALOGPS
logP	-0.73	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.45	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	32	ChemAxon
Refractivity	251.36 m³·mol⁻¹	ChemAxon
Polarizability	100.35 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 Stearidonoyl-CoA (NP0334206)

MOL for NP0334206 (Stearidonoyl-CoA)

3D MOL for NP0334206 (Stearidonoyl-CoA)

3D SDF for NP0334206 (Stearidonoyl-CoA)

3D-SDF for NP0334206 (Stearidonoyl-CoA)

PDB for NP0334206 (Stearidonoyl-CoA)

3D PDB for NP0334206 (Stearidonoyl-CoA)

SMILES for NP0334206 (Stearidonoyl-CoA)

INCHI for NP0334206 (Stearidonoyl-CoA)

Structure for NP0334206 (Stearidonoyl-CoA)

3D Structure for NP0334206 (Stearidonoyl-CoA)