NP-MRD: Showing NP-Card for Timnodonyl CoA (NP0136772)

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Record Information

Version

2.0

Created at

2022-05-12 15:23:13 UTC

Updated at

2022-05-12 15:23:13 UTC

NP-MRD ID

NP0136772

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Timnodonyl CoA

Description

Timnodonyl CoA belongs to the class of organic compounds known as long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a long aliphatic chain of 13 to 21 carbon atoms. Timnodonyl CoA is a strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304202020012D          

 70 72  0  0  1  0            999 V2000
   35.1552   -5.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1552   -6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -4.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0391   -5.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.0391   -6.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -7.1521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1208   -5.1845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4816   -6.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1208   -6.9443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0972   -4.0289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.6664   -9.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4171   -9.1173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.0311   -8.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.0418   -7.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0847   -8.2401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   33.6592  -10.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3728  -10.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.0232   -7.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8486   -7.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.2947   -9.7003    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   31.2947   -8.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3985  -10.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9032  -10.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.9244   -6.8618    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   29.9244   -5.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9723   -7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5329   -7.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0481   -6.8898    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.0481   -6.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0959   -7.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6566   -7.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2291   -6.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9410   -7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6580   -6.9168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3699   -7.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0869   -6.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7989   -7.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5159   -6.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2277   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9447   -6.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.6617   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3787   -6.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1831   -7.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1759   -7.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2366   -8.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5187   -6.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3861   -6.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3649   -8.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5121   -7.3161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0830   -7.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7976   -6.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7977   -6.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3686   -6.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6540   -7.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2313   -6.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -7.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6604   -6.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750   -6.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895   -7.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -6.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5190   -6.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336   -7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9480   -6.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6630   -6.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3717   -7.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0805   -6.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7954   -6.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5100   -7.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2245   -6.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9391   -6.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 12 11  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15  9  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 19  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 26  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 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
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 30 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 39 45  2  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  1  0  0  0
 35 48  2  0  0  0  0
 32 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  2  0  0  0  0
 49 51  1  0  0  0  0
 53 50  1  0  0  0  0
 54 53  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  2  0  0  0  0
 59 58  1  0  0  0  0
 60 59  1  0  0  0  0
 61 60  2  0  0  0  0
 62 61  1  0  0  0  0
 63 62  1  0  0  0  0
 64 63  2  0  0  0  0
 65 64  1  0  0  0  0
 66 65  1  0  0  0  0
 67 66  2  0  0  0  0
 68 67  1  0  0  0  0
 69 68  1  0  0  0  0
 70 69  2  0  0  0  0
 54 70  1  0  0  0  0
M  END

     RDKit          3D

133135  0  0  0  0  0  0  0  0999 V2000
   16.8752   -2.2271    2.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8209   -2.9195    1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3209   -3.1070   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5605   -2.6953   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2281   -2.0283   -0.6727 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6967   -0.6107   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0493    0.4132   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4809    0.2393   -1.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2563    0.4996   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9798    1.6084    0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8141    2.8279   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8096    3.5807    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5212    3.4107    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8115    2.5441   -0.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887    2.0032    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4130    0.7888    0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -0.2749    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5512   -1.0578   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899   -1.8014   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537   -1.0218    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475   -1.0596    1.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329    0.0784   -0.9518 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8125    1.5422   -0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    1.5144    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7525    1.8994    0.9959 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4308    3.0126    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    3.8770   -0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0065    3.0730   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3691    1.7945   -0.8254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5848    0.5591   -0.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707    0.5186    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694    1.3497    1.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996   -0.7566    1.0804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8643   -1.8655    0.3011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -0.1910    0.2139 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7596    1.2211    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220   -0.2306   -1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8442   -0.7934    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5922    0.0152    1.3472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2335   -0.2617    0.8991 P   0  0  1  0  0  5  0  0  0  0  0  0
   -7.9998    0.8903    1.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2421    0.3298   -0.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8856   -1.7338    0.9704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3336   -2.2881   -0.7171 P   0  0  1  0  0  5  0  0  0  0  0  0
   -7.2316   -3.0748   -1.1244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7062   -3.3194   -0.5833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8636   -0.8073   -1.3022 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2505   -0.9200   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7806    0.5016   -1.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9468    0.6704   -1.8237 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6145    1.6983   -1.2099 C   0  0  1  0  0  0  0  0  0  0  0  0
  -14.0653    1.3197   -1.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0792    2.0272   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0215    1.1969   -0.4126 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6446   -0.1175   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2414   -1.2706   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2533   -1.5441    0.3792 N   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5709   -2.4025   -1.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2349   -2.2943   -1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7144   -1.0688   -1.6190 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3682    0.0220   -1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2211    1.4962    0.3187 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.4813    2.5576    0.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3008    0.2978    0.2393 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9902   -0.8647    0.4650 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7219   -1.7142    1.8693 P   0  0  1  0  0  5  0  0  0  0  0  0
  -11.3043   -0.8505    3.0556 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0930   -2.7152    2.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5102   -2.8744    1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5082   -2.2605    3.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0895   -1.2114    1.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   -2.8499    2.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9393   -2.2721    1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5971   -3.9498    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2975   -3.4416   -0.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9052   -2.7750   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6402   -2.3242    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6161   -2.3487   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7335   -0.4345   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4364    1.3723   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3372    1.0930   -2.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2083   -0.7357   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2241   -0.4327    0.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7894    1.7508    1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7444    3.4128   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2771    2.6848   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2587    4.1906    1.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8964    3.8035    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.1668   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    1.7426   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304202020012D          

 70 72  0  0  1  0            999 V2000
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  1  7  1  0  0  0  0
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 65 64  1  0  0  0  0
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 69 68  1  0  0  0  0
 70 69  2  0  0  0  0
 54 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136772

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

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

> <INCHI_KEY>
JWZLRYCDDXHXDL-BCYDWBPESA-N

> <FORMULA>
C41H64N7O17P3S

> <MOLECULAR_WEIGHT>
1051.97

> <EXACT_MASS>
1051.329223883

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
101.40136125764303

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
0.5669757555187074

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9001207347761868

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.820978781339821

> <JCHEM_PKA_STRONGEST_BASIC>
4.006053268556904

> <JCHEM_POLAR_SURFACE_AREA>
363.6299999999999

> <JCHEM_REFRACTIVITY>
260.6349

> <JCHEM_ROTATABLE_BOND_COUNT>
33

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      65.623 -10.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      65.623 -12.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      67.381  -9.290   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      69.140 -10.305   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      69.140 -12.335   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      67.381 -13.351   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      63.692  -9.678   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      62.499 -11.320   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      63.692 -12.963   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      67.381  -7.521   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      62.844 -17.019   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      60.512 -17.019   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      59.791 -15.454   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      61.678 -14.266   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      63.625 -15.382   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      62.831 -18.734   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      60.429 -18.734   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      59.777 -13.618   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      57.584 -13.618   0.000  0.00  0.00           O+0
HETATM   20  P   UNK     0      58.417 -18.107   0.000  0.00  0.00           P+0
HETATM   21  O   UNK     0      58.417 -16.461   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      56.744 -18.682   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      57.686 -19.963   0.000  0.00  0.00           O+0
HETATM   24  P   UNK     0      55.859 -12.809   0.000  0.00  0.00           P+0
HETATM   25  O   UNK     0      55.859 -11.162   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      54.082 -13.670   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      55.128 -14.665   0.000  0.00  0.00           O+0
HETATM   28  P   UNK     0      52.356 -12.861   0.000  0.00  0.00           P+0
HETATM   29  O   UNK     0      52.356 -11.214   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      50.579 -13.722   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      51.626 -14.717   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      35.894 -12.895   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      37.223 -13.673   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      38.562 -12.911   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      39.890 -13.690   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.229 -12.928   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      42.558 -13.706   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      43.896 -12.944   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      45.225 -13.722   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      46.563 -12.960   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      47.902 -13.722   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      49.240 -12.960   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      47.008 -14.773   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      48.862 -14.825   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      45.242 -15.210   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      47.635 -11.798   0.000  0.00  0.00           O+0
HETATM   47  H   UNK     0      45.521 -11.798   0.000  0.00  0.00           H+0
HETATM   48  O   UNK     0      39.881 -15.230   0.000  0.00  0.00           O+0
HETATM   49  S   UNK     0      34.556 -13.657   0.000  0.00  0.00           S+0
HETATM   50  C   UNK     0      31.888 -13.656   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.222 -12.887   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      33.222 -11.359   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      30.555 -12.886   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      29.221 -13.656   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.898 -12.885   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.232 -13.655   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.566 -12.885   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.900 -12.885   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.234 -13.655   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.568 -12.886   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.902 -12.884   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      17.236 -13.654   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      18.570 -12.884   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      19.904 -12.886   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      21.227 -13.656   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.550 -12.886   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.885 -12.884   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.219 -13.653   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      26.552 -12.883   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      27.886 -12.886   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1    6    9                                                  
CONECT    3    1    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2   15                                                  
CONECT   10    3                                                            
CONECT   11   12   15   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   11    9                                                  
CONECT   16   11                                                            
CONECT   17   12   20                                                       
CONECT   18   13   19                                                       
CONECT   19   18   24                                                       
CONECT   20   21   17   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20                                                            
CONECT   24   25   19   26   27                                             
CONECT   25   24                                                            
CONECT   26   24   28                                                       
CONECT   27   24                                                            
CONECT   28   29   26   30   31                                             
CONECT   29   28                                                            
CONECT   30   28   42                                                       
CONECT   31   28                                                            
CONECT   32   33   49                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   48                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   45                                                  
CONECT   40   39   41   46   47                                             
CONECT   41   40   42   43   44                                             
CONECT   42   41   30                                                       
CONECT   43   41                                                            
CONECT   44   41                                                            
CONECT   45   39                                                            
CONECT   46   40                                                            
CONECT   47   40                                                            
CONECT   48   35                                                            
CONECT   49   32   51                                                       
CONECT   50   51   53                                                       
CONECT   51   50   52   49                                                  
CONECT   52   51                                                            
CONECT   53   50   54                                                       
CONECT   54   53   70                                                       
CONECT   55   56                                                            
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   54                                                       
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

View in JSmol

Synonyms

Value	Source
cis-Icosa-5,8,11,14,17-pentaenoyl CoA	HMDB
cis-Icosa-5,8,11,14,17-pentaenoyl coenzyme A	HMDB
Timnodonyl coenzyme A	HMDB
(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-N-[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	HMDB
(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-N-[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidate	HMDB
(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-N-[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulphanyl]ethyl}-C-hydroxycarbonimidoyl)ethyl]-3,3-dimethylbutanimidic acid	HMDB

Chemical Formula

C₄₁H₆₄N₇O₁₇P₃S

Average Mass

1051.9700 Da

Monoisotopic Mass

1051.32922 Da

IUPAC Name

{[(2R,3R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid

Traditional Name

[(2R,3R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-({[hydroxy([hydroxy((3R)-3-hydroxy-3-{[2-({2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoylsulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy)phosphoryl]oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxyphosphonic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C(O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

InChI Identifier

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

InChI Key

JWZLRYCDDXHXDL-BCYDWBPESA-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

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 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

Fatty acyl CoAs (LMFA07050063 )

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	3.35	ALOGPS
logP	0.57	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	4.01	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	33	ChemAxon
Refractivity	260.63 m³·mol⁻¹	ChemAxon
Polarizability	101.4 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

HMDB0006514

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023953

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

2218824

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52922050

PDB ID

Not Available

ChEBI ID

140756

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Timnodonyl CoA (NP0136772)

MOL for NP0136772 (Timnodonyl CoA)

3D MOL for NP0136772 (Timnodonyl CoA)

3D SDF for NP0136772 (Timnodonyl CoA)

3D-SDF for NP0136772 (Timnodonyl CoA)

PDB for NP0136772 (Timnodonyl CoA)

3D PDB for NP0136772 (Timnodonyl CoA)

SMILES for NP0136772 (Timnodonyl CoA)

INCHI for NP0136772 (Timnodonyl CoA)

Structure for NP0136772 (Timnodonyl CoA)

3D Structure for NP0136772 (Timnodonyl CoA)