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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-10-30 10:32:48 UTC

Update Date

2022-03-07 03:17:33 UTC

HMDB ID

HMDB0059598

Secondary Accession Numbers

HMDB59598

Metabolite Identification

Common Name

CoA-[4'-phosphopantetheine]

Description

CoA-[4'-phosphopantetheine] belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups. Coa- is part of the Pantothenate and CoA biosynthesis pathway. CoA-[4'-phosphopantetheine] is an extremely strong acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 06301311532D          

 69 71  0  0  0  0            999 V2000
  -10.9013    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2513    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    9.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    8.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2184    8.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737    8.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9328    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0750    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605    8.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9315    8.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3032   11.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776    9.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0763    6.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    7.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352   13.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552   12.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5776   10.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5039    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   13.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901   11.6495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2451   10.8649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0763    8.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    8.0964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7933   13.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3618    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651   11.6495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.0763    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987    8.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5384   14.0577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7894    8.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    8.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6473    8.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    8.0964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2677   13.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4962   11.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   12.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6802   12.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5039    9.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7881    9.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751   12.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7907    8.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7842    7.2714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3618    9.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698    9.3339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6157    5.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9657    5.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7907    4.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1948   10.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0908   11.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2559   11.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0382    8.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6882    8.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    6.3655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    6.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632    9.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7907    6.0339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362    7.7945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102   10.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0297   10.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632    7.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7907    5.2089    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6428   11.1620    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.8632    8.3175    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1487    7.0800    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    8.5089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  1  1  0  0  0
 20  5  1  0  0  0  0
 21  6  1  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 27 22  2  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 23  1  0  0  0  0
 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
 31 15  1  0  0  0  0
 31 25  1  0  0  0  0
 32  3  1  0  0  0  0
 32  4  1  0  0  0  0
 32 16  1  0  0  0  0
 32 26  1  0  0  0  0
 33 27  1  0  0  0  0
 34  9  1  4  0  0  0
 34 20  2  0  0  0  0
 35 10  1  4  0  0  0
 35 21  2  0  0  0  0
 36  7  1  4  0  0  0
 36 28  2  0  0  0  0
 37  8  1  4  0  0  0
 37 29  2  0  0  0  0
 38 17  2  0  0  0  0
 38 22  1  0  0  0  0
 39 13  1  0  0  0  0
 40 27  1  0  0  0  0
 40 39  2  0  0  0  0
 41 17  1  0  0  0  0
 41 18  1  0  0  0  0
 30 41  1  1  0  0  0
 42 20  1  0  0  0  0
 43 21  1  0  0  0  0
 23 44  1  6  0  0  0
 45 25  1  0  0  0  0
 26 46  1  1  0  0  0
 47 28  1  0  0  0  0
 48 29  1  0  0  0  0
 59 14  1  0  0  0  0
 60 15  1  0  0  0  0
 61 16  1  0  0  0  0
 62 19  1  0  0  0  0
 62 30  1  0  0  0  0
 24 63  1  6  0  0  0
 65 49  1  0  0  0  0
 65 50  1  0  0  0  0
 65 51  2  0  0  0  0
 65 60  1  0  0  0  0
 66 52  1  0  0  0  0
 66 53  1  0  0  0  0
 66 54  2  0  0  0  0
 66 63  1  0  0  0  0
 67 55  1  0  0  0  0
 67 56  2  0  0  0  0
 67 59  1  0  0  0  0
 67 64  1  0  0  0  0
 68 57  1  0  0  0  0
 68 58  2  0  0  0  0
 68 61  1  0  0  0  0
 68 64  1  0  0  0  0
 69 11  1  0  0  0  0
 69 12  1  0  0  0  0
M  END

HMDB0059598
     RDKit          3D
CoA-[4'-phosphopantetheine]
126128  0  0  0  0  0  0  0  0999 V2000
  -14.3510    2.1645   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9624    0.8010    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6115    0.6173    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4249   -0.3027   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0443   -1.5199   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5171   -2.8183   -1.1062 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.4394   -3.8820   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6170   -2.3863   -2.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9675   -3.4724   -0.5730 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4469    0.6920    0.3584 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0507    1.7026    1.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8124    0.9853   -0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0524    2.3045   -1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1299    0.2467   -1.6061 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5246   -0.9621   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3462   -1.8419   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5299   -1.3118    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7703   -1.9530    1.7250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7058   -0.4372    0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0092    0.5101   -0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7984   -0.0361   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -0.7599    0.1514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9134    0.4638    1.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    1.3995    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4005    2.3999    1.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    2.3183    1.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9037    3.4095    2.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5941    1.0611    2.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.2473    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    0.0300    1.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.7263    0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -1.8729    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822   -0.5234   -0.6614 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0056   -1.5980   -1.1569 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.5936   -1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338   -1.9679   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7521   -0.4046   -2.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    0.4138   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2512    0.2739   -1.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4772    1.3245   -1.2984 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.3741    0.5833   -0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    2.7508   -0.5844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721    1.6909   -2.6221 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0045    2.1837   -2.1063 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.6493    2.9618   -3.2384 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    3.2673   -0.8261 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9570    0.8640   -1.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3036    1.1199   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0846   -0.0843   -1.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4713    0.1486   -1.4877 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0934   -0.8699   -0.8127 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3396   -0.3785   -0.2115 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7218    0.8602    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9460    0.8598    0.6101 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3748   -0.4324    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5262   -1.0176    1.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5834   -0.2408    1.7174 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6243   -2.3538    1.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6457   -3.0871    0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5237   -2.5498    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3371   -1.1839    0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1908   -1.3273    0.2861 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8016   -2.6313    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9690   -0.4149    0.1032 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8014   -1.1023    0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0793   -0.3068    1.7287 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.7532   -0.9546    2.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596    1.3431    1.4357 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040   -0.4362    3.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3895    2.3968    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6466    2.9039    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3771    2.1839   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9212    0.0085    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8158    1.6192    2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5864    0.0871    1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5361   -0.2061   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9701   -0.1452   -1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0855   -2.9889   -3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8620   -4.4114   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2160   -0.2959    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7190    2.4910    0.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3343    2.9687   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4848   -0.8154   -2.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0441   -1.6196   -2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8386   -2.8133   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3728   -2.1619   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9657   -2.4634    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124    1.0329   -1.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5786    1.3301    0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1553   -0.8149   -1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3573    0.8350   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9446   -1.4665   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4430   -1.9342   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2404    0.4917   -3.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7190    1.4425   -0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    2.5241    0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6530    2.0051   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662   -0.9503   -2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3769   -1.6880   -1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7207    0.7171    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29100  1  0
 32101  1  0
 33102  1  1
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 36104  1  0
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 37108  1  0
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 38110  1  0
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 48114  1  0
 48115  1  0
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 57120  1  0
 60121  1  0
 62122  1  1
 63123  1  0
 64124  1  1
 68125  1  0
 69126  1  0
M  END


  Mrv0541 06301311532D          

 69 71  0  0  0  0            999 V2000
  -10.9013    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2513    7.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    9.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2132    8.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5776    9.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8632    7.4925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 11  9  1  0  0  0  0
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 31  1  1  0  0  0  0
 31  2  1  0  0  0  0
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 32  3  1  0  0  0  0
 32  4  1  0  0  0  0
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 34  9  1  4  0  0  0
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 69 11  1  0  0  0  0
 69 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059598

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(COP(O)(O)=O)C(O)C(O)=NCCC(O)=NCCSCCN=C(O)CCN=C(O)[C@H](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=C(N)N=NC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C32H57N9O23P4S/c1-31(2,15-60-65(49,50)51)25(45)28(47)36-7-5-20(42)34-9-11-69-12-10-35-21(43)6-8-37-29(48)26(46)32(3,4)16-61-68(57,58)64-67(55,56)59-14-19-24(63-66(52,53)54)23(44)30(62-19)41-17-38-22-18(41)13-39-40-27(22)33/h13,17,19,23-26,30,44-46H,5-12,14-16H2,1-4H3,(H2,33,40)(H,34,42)(H,35,43)(H,36,47)(H,37,48)(H,55,56)(H,57,58)(H2,49,50,51)(H2,52,53,54)/t19-,23-,24-,25?,26+,30-/m1/s1

> <INCHI_KEY>
FBUGMEGDQPFDBY-GSDNALRBSA-N

> <FORMULA>
C32H57N9O23P4S

> <MOLECULAR_WEIGHT>
1091.802

> <EXACT_MASS>
1091.223845913

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
100.68258846243266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-{4-amino-1H-imidazo[4,5-d]pyridazin-1-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanimidic acid

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
-2.8660247620000026

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.588931264931111

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7770935689745864

> <JCHEM_POLAR_SURFACE_AREA>
505.71000000000015

> <JCHEM_REFRACTIVITY>
237.9046000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-{[2-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-{4-aminoimidazo[4,5-d]pyridazin-1-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0059598
     RDKit          3D
CoA-[4'-phosphopantetheine]
126128  0  0  0  0  0  0  0  0999 V2000
  -14.3510    2.1645   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9624    0.8010    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6115    0.6173    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4249   -0.3027   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 30-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-13         0                                  
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HETATM   43  O   UNK     0      -1.471  17.423   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      13.954  22.992   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -20.143  15.883   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       5.197  13.573   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -17.475  17.423   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       3.864  17.423   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -21.683   9.723   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -18.603   9.723   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -20.143   8.183   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      17.164  19.691   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      15.103  21.980   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      17.278  21.866   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.405  15.526   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      12.485  15.526   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      10.381  11.882   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       8.277  12.446   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      10.945  17.066   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -20.143  11.263   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.841  14.550   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      11.032  20.281   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      14.989  19.805   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      10.945  13.986   0.000  0.00  0.00           O+0
HETATM   65  P   UNK     0     -20.143   9.723   0.000  0.00  0.00           P+0
HETATM   66  P   UNK     0      16.133  20.836   0.000  0.00  0.00           P+0
HETATM   67  P   UNK     0      10.945  15.526   0.000  0.00  0.00           P+0
HETATM   68  P   UNK     0       9.611  13.216   0.000  0.00  0.00           P+0
HETATM   69  S   UNK     0      -6.806  15.883   0.000  0.00  0.00           S+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   32                                                            
CONECT    5    7   20                                                       
CONECT    6    8   21                                                       
CONECT    7    5   36                                                       
CONECT    8    6   37                                                       
CONECT    9   11   34                                                       
CONECT   10   12   35                                                       
CONECT   11    9   69                                                       
CONECT   12   10   69                                                       
CONECT   13   18   39                                                       
CONECT   14   19   59                                                       
CONECT   15   31   60                                                       
CONECT   16   32   61                                                       
CONECT   17   38   41                                                       
CONECT   18   13   22   41                                                  
CONECT   19   14   24   62                                                  
CONECT   20    5   34   42                                                  
CONECT   21    6   35   43                                                  
CONECT   22   18   27   38                                                  
CONECT   23   24   30   44                                                  
CONECT   24   19   23   63                                                  
CONECT   25   28   31   45                                                  
CONECT   26   29   32   46                                                  
CONECT   27   22   33   40                                                  
CONECT   28   25   36   47                                                  
CONECT   29   26   37   48                                                  
CONECT   30   23   41   62                                                  
CONECT   31    1    2   15   25                                             
CONECT   32    3    4   16   26                                             
CONECT   33   27                                                            
CONECT   34    9   20                                                       
CONECT   35   10   21                                                       
CONECT   36    7   28                                                       
CONECT   37    8   29                                                       
CONECT   38   17   22                                                       
CONECT   39   13   40                                                       
CONECT   40   27   39                                                       
CONECT   41   17   18   30                                                  
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   23                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   28                                                            
CONECT   48   29                                                            
CONECT   49   65                                                            
CONECT   50   65                                                            
CONECT   51   65                                                            
CONECT   52   66                                                            
CONECT   53   66                                                            
CONECT   54   66                                                            
CONECT   55   67                                                            
CONECT   56   67                                                            
CONECT   57   68                                                            
CONECT   58   68                                                            
CONECT   59   14   67                                                       
CONECT   60   15   65                                                       
CONECT   61   16   68                                                       
CONECT   62   19   30                                                       
CONECT   63   24   66                                                       
CONECT   64   67   68                                                       
CONECT   65   49   50   51   60                                             
CONECT   66   52   53   54   63                                             
CONECT   67   55   56   59   64                                             
CONECT   68   57   58   61   64                                             
CONECT   69   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

COMPND    HMDB0059598
HETATM    1  C1  UNL     1     -14.351   2.165  -0.277  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.962   0.801   0.239  1.00  0.00           C  
HETATM    3  C3  UNL     1     -14.612   0.617   1.594  1.00  0.00           C  
HETATM    4  C4  UNL     1     -14.425  -0.303  -0.678  1.00  0.00           C  
HETATM    5  O1  UNL     1     -14.044  -1.520  -0.157  1.00  0.00           O  
HETATM    6  P1  UNL     1     -14.517  -2.818  -1.106  1.00  0.00           P  
HETATM    7  O2  UNL     1     -13.439  -3.882  -0.986  1.00  0.00           O  
HETATM    8  O3  UNL     1     -14.617  -2.386  -2.743  1.00  0.00           O  
HETATM    9  O4  UNL     1     -15.968  -3.472  -0.573  1.00  0.00           O  
HETATM   10  C5  UNL     1     -12.447   0.692   0.358  1.00  0.00           C  
HETATM   11  O5  UNL     1     -12.051   1.703   1.262  1.00  0.00           O  
HETATM   12  C6  UNL     1     -11.812   0.985  -0.935  1.00  0.00           C  
HETATM   13  O6  UNL     1     -12.052   2.305  -1.422  1.00  0.00           O  
HETATM   14  N1  UNL     1     -11.130   0.247  -1.606  1.00  0.00           N  
HETATM   15  C7  UNL     1     -10.525  -0.962  -1.824  1.00  0.00           C  
HETATM   16  C8  UNL     1     -10.346  -1.842  -0.630  1.00  0.00           C  
HETATM   17  C9  UNL     1      -9.530  -1.312   0.464  1.00  0.00           C  
HETATM   18  O7  UNL     1      -9.770  -1.953   1.725  1.00  0.00           O  
HETATM   19  N2  UNL     1      -8.706  -0.437   0.439  1.00  0.00           N  
HETATM   20  C10 UNL     1      -8.009   0.510  -0.279  1.00  0.00           C  
HETATM   21  C11 UNL     1      -6.798  -0.036  -1.035  1.00  0.00           C  
HETATM   22  S1  UNL     1      -5.645  -0.760   0.151  1.00  0.00           S  
HETATM   23  C12 UNL     1      -4.913   0.464   1.240  1.00  0.00           C  
HETATM   24  C13 UNL     1      -4.019   1.400   0.465  1.00  0.00           C  
HETATM   25  N3  UNL     1      -3.401   2.400   1.270  1.00  0.00           N  
HETATM   26  C14 UNL     1      -2.364   2.318   1.986  1.00  0.00           C  
HETATM   27  O8  UNL     1      -1.904   3.410   2.709  1.00  0.00           O  
HETATM   28  C15 UNL     1      -1.594   1.061   2.089  1.00  0.00           C  
HETATM   29  C16 UNL     1      -0.150   1.247   1.618  1.00  0.00           C  
HETATM   30  N4  UNL     1       0.588   0.030   1.720  1.00  0.00           N  
HETATM   31  C17 UNL     1       0.988  -0.726   0.782  1.00  0.00           C  
HETATM   32  O9  UNL     1       1.700  -1.873   1.173  1.00  0.00           O  
HETATM   33  C18 UNL     1       0.782  -0.523  -0.661  1.00  0.00           C  
HETATM   34  O10 UNL     1       0.006  -1.598  -1.157  1.00  0.00           O  
HETATM   35  C19 UNL     1       2.083  -0.594  -1.439  1.00  0.00           C  
HETATM   36  C20 UNL     1       2.734  -1.968  -1.247  1.00  0.00           C  
HETATM   37  C21 UNL     1       1.752  -0.405  -2.902  1.00  0.00           C  
HETATM   38  C22 UNL     1       3.099   0.414  -0.954  1.00  0.00           C  
HETATM   39  O11 UNL     1       4.251   0.274  -1.723  1.00  0.00           O  
HETATM   40  P2  UNL     1       5.477   1.324  -1.298  1.00  0.00           P  
HETATM   41  O12 UNL     1       6.374   0.583  -0.303  1.00  0.00           O  
HETATM   42  O13 UNL     1       4.940   2.751  -0.584  1.00  0.00           O  
HETATM   43  O14 UNL     1       6.472   1.691  -2.622  1.00  0.00           O  
HETATM   44  P3  UNL     1       8.005   2.184  -2.106  1.00  0.00           P  
HETATM   45  O15 UNL     1       8.649   2.962  -3.238  1.00  0.00           O  
HETATM   46  O16 UNL     1       7.786   3.267  -0.826  1.00  0.00           O  
HETATM   47  O17 UNL     1       8.957   0.864  -1.648  1.00  0.00           O  
HETATM   48  C23 UNL     1      10.304   1.120  -1.782  1.00  0.00           C  
HETATM   49  C24 UNL     1      11.085  -0.084  -1.361  1.00  0.00           C  
HETATM   50  O18 UNL     1      12.471   0.149  -1.488  1.00  0.00           O  
HETATM   51  C25 UNL     1      13.093  -0.870  -0.813  1.00  0.00           C  
HETATM   52  N5  UNL     1      14.340  -0.378  -0.212  1.00  0.00           N  
HETATM   53  C26 UNL     1      14.722   0.860   0.057  1.00  0.00           C  
HETATM   54  N6  UNL     1      15.946   0.860   0.610  1.00  0.00           N  
HETATM   55  C27 UNL     1      16.375  -0.432   0.704  1.00  0.00           C  
HETATM   56  C28 UNL     1      17.526  -1.018   1.179  1.00  0.00           C  
HETATM   57  N7  UNL     1      18.583  -0.241   1.717  1.00  0.00           N  
HETATM   58  N8  UNL     1      17.624  -2.354   1.120  1.00  0.00           N  
HETATM   59  N9  UNL     1      16.646  -3.087   0.621  1.00  0.00           N  
HETATM   60  C29 UNL     1      15.524  -2.550   0.156  1.00  0.00           C  
HETATM   61  C30 UNL     1      15.337  -1.184   0.177  1.00  0.00           C  
HETATM   62  C31 UNL     1      12.191  -1.327   0.286  1.00  0.00           C  
HETATM   63  O19 UNL     1      11.802  -2.631   0.039  1.00  0.00           O  
HETATM   64  C32 UNL     1      10.969  -0.415   0.103  1.00  0.00           C  
HETATM   65  O20 UNL     1       9.801  -1.102   0.423  1.00  0.00           O  
HETATM   66  P4  UNL     1       9.079  -0.307   1.729  1.00  0.00           P  
HETATM   67  O21 UNL     1       7.753  -0.955   2.094  1.00  0.00           O  
HETATM   68  O22 UNL     1       8.860   1.343   1.436  1.00  0.00           O  
HETATM   69  O23 UNL     1      10.104  -0.436   3.093  1.00  0.00           O  
HETATM   70  H1  UNL     1     -15.389   2.397   0.108  1.00  0.00           H  
HETATM   71  H2  UNL     1     -13.647   2.904   0.162  1.00  0.00           H  
HETATM   72  H3  UNL     1     -14.377   2.184  -1.372  1.00  0.00           H  
HETATM   73  H4  UNL     1     -13.921   0.009   2.222  1.00  0.00           H  
HETATM   74  H5  UNL     1     -14.816   1.619   2.056  1.00  0.00           H  
HETATM   75  H6  UNL     1     -15.586   0.087   1.426  1.00  0.00           H  
HETATM   76  H7  UNL     1     -15.536  -0.206  -0.796  1.00  0.00           H  
HETATM   77  H8  UNL     1     -13.970  -0.145  -1.685  1.00  0.00           H  
HETATM   78  H9  UNL     1     -14.085  -2.989  -3.312  1.00  0.00           H  
HETATM   79  H10 UNL     1     -15.862  -4.411  -0.290  1.00  0.00           H  
HETATM   80  H11 UNL     1     -12.216  -0.296   0.782  1.00  0.00           H  
HETATM   81  H12 UNL     1     -11.719   2.491   0.760  1.00  0.00           H  
HETATM   82  H13 UNL     1     -11.334   2.969  -1.195  1.00  0.00           H  
HETATM   83  H14 UNL     1      -9.485  -0.815  -2.248  1.00  0.00           H  
HETATM   84  H15 UNL     1     -11.044  -1.620  -2.594  1.00  0.00           H  
HETATM   85  H16 UNL     1      -9.839  -2.813  -0.992  1.00  0.00           H  
HETATM   86  H17 UNL     1     -11.373  -2.162  -0.277  1.00  0.00           H  
HETATM   87  H18 UNL     1      -8.966  -2.463   2.086  1.00  0.00           H  
HETATM   88  H19 UNL     1      -8.612   1.033  -1.030  1.00  0.00           H  
HETATM   89  H20 UNL     1      -7.579   1.330   0.369  1.00  0.00           H  
HETATM   90  H21 UNL     1      -7.155  -0.815  -1.734  1.00  0.00           H  
HETATM   91  H22 UNL     1      -6.357   0.835  -1.580  1.00  0.00           H  
HETATM   92  H23 UNL     1      -4.308  -0.059   1.999  1.00  0.00           H  
HETATM   93  H24 UNL     1      -5.679   1.076   1.768  1.00  0.00           H  
HETATM   94  H25 UNL     1      -3.226   0.782  -0.015  1.00  0.00           H  
HETATM   95  H26 UNL     1      -4.614   1.869  -0.370  1.00  0.00           H  
HETATM   96  H27 UNL     1      -1.643   4.295   2.309  1.00  0.00           H  
HETATM   97  H28 UNL     1      -1.991   0.235   1.491  1.00  0.00           H  
HETATM   98  H29 UNL     1      -1.581   0.786   3.185  1.00  0.00           H  
HETATM   99  H30 UNL     1       0.308   1.982   2.312  1.00  0.00           H  
HETATM  100  H31 UNL     1      -0.216   1.669   0.609  1.00  0.00           H  
HETATM  101  H32 UNL     1       1.235  -2.531   1.759  1.00  0.00           H  
HETATM  102  H33 UNL     1       0.260   0.400  -0.909  1.00  0.00           H  
HETATM  103  H34 UNL     1      -0.945  -1.467  -0.905  1.00  0.00           H  
HETATM  104  H35 UNL     1       3.383  -2.180  -2.137  1.00  0.00           H  
HETATM  105  H36 UNL     1       1.991  -2.757  -1.140  1.00  0.00           H  
HETATM  106  H37 UNL     1       3.443  -1.934  -0.381  1.00  0.00           H  
HETATM  107  H38 UNL     1       2.240   0.492  -3.324  1.00  0.00           H  
HETATM  108  H39 UNL     1       2.045  -1.297  -3.492  1.00  0.00           H  
HETATM  109  H40 UNL     1       0.650  -0.294  -3.068  1.00  0.00           H  
HETATM  110  H41 UNL     1       3.369   0.111   0.086  1.00  0.00           H  
HETATM  111  H42 UNL     1       2.719   1.443  -0.905  1.00  0.00           H  
HETATM  112  H43 UNL     1       4.530   2.524   0.308  1.00  0.00           H  
HETATM  113  H44 UNL     1       7.138   3.948  -1.162  1.00  0.00           H  
HETATM  114  H45 UNL     1      10.543   1.304  -2.852  1.00  0.00           H  
HETATM  115  H46 UNL     1      10.653   2.005  -1.221  1.00  0.00           H  
HETATM  116  H47 UNL     1      10.866  -0.950  -2.011  1.00  0.00           H  
HETATM  117  H48 UNL     1      13.377  -1.688  -1.507  1.00  0.00           H  
HETATM  118  H49 UNL     1      14.149   1.753  -0.133  1.00  0.00           H  
HETATM  119  H50 UNL     1      18.721   0.717   1.350  1.00  0.00           H  
HETATM  120  H51 UNL     1      19.225  -0.577   2.456  1.00  0.00           H  
HETATM  121  H52 UNL     1      14.703  -3.149  -0.262  1.00  0.00           H  
HETATM  122  H53 UNL     1      12.638  -1.191   1.286  1.00  0.00           H  
HETATM  123  H54 UNL     1      10.856  -2.821   0.277  1.00  0.00           H  
HETATM  124  H55 UNL     1      11.143   0.474   0.709  1.00  0.00           H  
HETATM  125  H56 UNL     1       9.585   1.764   0.950  1.00  0.00           H  
HETATM  126  H57 UNL     1       9.624  -0.112   3.896  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3    4   10
CONECT    3   73   74   75
CONECT    4    5   76   77
CONECT    5    6
CONECT    6    7    7    8    9
CONECT    8   78
CONECT    9   79
CONECT   10   11   12   80
CONECT   11   81
CONECT   12   13   14   14
CONECT   13   82
CONECT   14   15
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   19   19
CONECT   18   87
CONECT   19   20
CONECT   20   21   88   89
CONECT   21   22   90   91
CONECT   22   23
CONECT   23   24   92   93
CONECT   24   25   94   95
CONECT   25   26   26
CONECT   26   27   28
CONECT   27   96
CONECT   28   29   97   98
CONECT   29   30   99  100
CONECT   30   31   31
CONECT   31   32   33
CONECT   32  101
CONECT   33   34   35  102
CONECT   34  103
CONECT   35   36   37   38
CONECT   36  104  105  106
CONECT   37  107  108  109
CONECT   38   39  110  111
CONECT   39   40
CONECT   40   41   41   42   43
CONECT   42  112
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   46  113
CONECT   47   48
CONECT   48   49  114  115
CONECT   49   50   64  116
CONECT   50   51
CONECT   51   52   62  117
CONECT   52   53   61
CONECT   53   54   54  118
CONECT   54   55
CONECT   55   56   56   61
CONECT   56   57   58
CONECT   57  119  120
CONECT   58   59   59
CONECT   59   60
CONECT   60   61   61  121
CONECT   62   63   64  122
CONECT   63  123
CONECT   64   65  124
CONECT   65   66
CONECT   66   67   67   68   69
CONECT   68  125
CONECT   69  126
END

HMDB0059598
     RDKit          3D
CoA-[4'-phosphopantetheine]
126128  0  0  0  0  0  0  0  0999 V2000
  -14.3510    2.1645   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9624    0.8010    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6115    0.6173    1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4249   -0.3027   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0443   -1.5199   -0.1574 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5171   -2.8183   -1.1062 P   0  0  0  0  0  5  0  0  0  0  0  0
  -13.4394   -3.8820   -0.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6170   -2.3863   -2.7433 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
N-(2-{[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-{4-amino-1H-imidazo[4,5-D]pyridazin-1-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanimidate	Generator
N-(2-{[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-{4-amino-1H-imidazo[4,5-D]pyridazin-1-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanimidate	Generator
N-(2-{[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-{4-amino-1H-imidazo[4,5-D]pyridazin-1-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulphanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanimidic acid	Generator

Chemical Formula

C₃₂H₅₇N₉O₂₃P₄S

Average Molecular Weight

1091.802

Monoisotopic Molecular Weight

1091.223845913

IUPAC Name

N-(2-{[2-({2-[(3-{[(2R)-4-({[({[(2R,3S,4R,5R)-5-{4-amino-1H-imidazo[4,5-d]pyridazin-1-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanimidic acid

Traditional Name

N-(2-{[2-({2-[(3-{[(2R)-4-[({[(2R,3S,4R,5R)-5-{4-aminoimidazo[4,5-d]pyridazin-1-yl}-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-1,2-dihydroxy-3,3-dimethylbutylidene]amino}-1-hydroxypropylidene)amino]ethyl}sulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanimidic acid

CAS Registry Number

Not Available

SMILES

CC(C)(COP(O)(O)=O)C(O)C(O)=NCCC(O)=NCCSCCN=C(O)CCN=C(O)[C@H](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=C(N)N=NC=C12

InChI Identifier

InChI=1S/C32H57N9O23P4S/c1-31(2,15-60-65(49,50)51)25(45)28(47)36-7-5-20(42)34-9-11-69-12-10-35-21(43)6-8-37-29(48)26(46)32(3,4)16-61-68(57,58)64-67(55,56)59-14-19-24(63-66(52,53)54)23(44)30(62-19)41-17-38-22-18(41)13-39-40-27(22)33/h13,17,19,23-26,30,44-46H,5-12,14-16H2,1-4H3,(H2,33,40)(H,34,42)(H,35,43)(H,36,47)(H,37,48)(H,55,56)(H,57,58)(H2,49,50,51)(H2,52,53,54)/t19-,23-,24-,25?,26+,30-/m1/s1

InChI Key

FBUGMEGDQPFDBY-GSDNALRBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Pentose phosphates

Alternative Parents

Substituents

Pentose-5-phosphate
Pentose phosphate
Glycosyl compound
N-glycosyl compound
Monosaccharide phosphate
Organic pyrophosphate
Aminopyridazine
Monoalkyl phosphate
Pyridazine
Phosphoric acid ester
Alkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Imidolactam
Heteroaromatic compound
Imidazole
Azole
Tetrahydrofuran
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Thioether
Organopnictogen compound
Alcohol
Amine
Organonitrogen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0059598)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	10.3 g/L	ALOGPS
logP	-0.32	ALOGPS
logP	-2.9	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	0.78	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	505.71 Å²	ChemAxon
Rotatable Bond Count	30	ChemAxon
Refractivity	237.9 m³·mol⁻¹	ChemAxon
Polarizability	100.68 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	291.563	30932474
DeepCCS	[M+Na]+	265.457	30932474
AllCCS	[M+H]+	289.7	32859911
AllCCS	[M+H-H2O]+	290.7	32859911
AllCCS	[M+NH4]+	288.7	32859911
AllCCS	[M+Na]+	288.4	32859911
AllCCS	[M-H]-	287.3	32859911
AllCCS	[M+Na-2H]-	292.2	32859911
AllCCS	[M+HCOO]-	297.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	2.39 minutes	32390414
Predicted by Siyang on May 30, 2022	12.7912 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	9.48 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	509.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	231.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	48.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	212.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	92.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	436.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	412.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	1248.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	756.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	180.1 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	734.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	265.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	457.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	890.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	835.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	790.3 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 10V, Positive-QTOF	splash10-0079-4912510030-894011d301159bdf518e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 20V, Positive-QTOF	splash10-000i-2916820020-afe0dfde341bbcca7560	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 40V, Positive-QTOF	splash10-052r-1931310000-4eb994f45d85fc491e9a	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 10V, Negative-QTOF	splash10-05ea-9311121200-200e20c58f3219ae54b8	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 20V, Negative-QTOF	splash10-0059-9300000000-6c12790bb94a26e4c4e9	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 40V, Negative-QTOF	splash10-004i-9400000000-b109dcc19438936c8deb	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 10V, Negative-QTOF	splash10-0006-9000000000-2759b3c7ef02965fdadc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 20V, Negative-QTOF	splash10-004l-9000101010-23feea9f4d3c455c2b4c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 40V, Negative-QTOF	splash10-004l-9001100310-39f6e711231af63a4a2e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 10V, Positive-QTOF	splash10-0006-3100000019-94ead8a17f365606f630	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 20V, Positive-QTOF	splash10-000x-8000100459-c8f92658a0228be533e2	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - CoA-[4'-phosphopantetheine] 40V, Positive-QTOF	splash10-000i-0001290000-9d2cdc3687e1bb951352	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

131769776

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Enzymes

Enzyme Details

1. L-aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase

General function:: Involved in magnesium ion binding
Specific function:: Catalyzes the post-translational modification of target proteins by phosphopantetheine. Can transfer the 4'-phosphopantetheine moiety from coenzyme A to a serine residue of a broad range of acceptors, such as the acyl carrier domain of FASN.
Gene Name:: AASDHPPT
Uniprot ID:: Q9NRN7
Molecular weight:: 35775.64

Reactions

CoA-[4'-phosphopantetheine] + apo-[acyl-carrier-protein] → Adenosine 3',5'-diphosphate + holo-[acyl-carrier-protein]	details

Showing metabocard for CoA-[4'-phosphopantetheine] (HMDB0059598)

MOL for HMDB0059598 (CoA-[4'-phosphopantetheine])

3D MOL for HMDB0059598 (CoA-[4'-phosphopantetheine])

3D SDF for HMDB0059598 (CoA-[4'-phosphopantetheine])

3D-SDF for HMDB0059598 (CoA-[4'-phosphopantetheine])

PDB for HMDB0059598 (CoA-[4'-phosphopantetheine])

3D PDB for HMDB0059598 (CoA-[4'-phosphopantetheine])

SMILES for HMDB0059598 (CoA-[4'-phosphopantetheine])

INCHI for HMDB0059598 (CoA-[4'-phosphopantetheine])

Structure for HMDB0059598 (CoA-[4'-phosphopantetheine])

3D Structure for HMDB0059598 (CoA-[4'-phosphopantetheine])

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra

Enzymes

Reactions