NP-MRD: Showing NP-Card for Clupanodonyl CoA (NP0087476)

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Record Information

Version

2.0

Created at

2022-05-11 16:50:43 UTC

Updated at

2022-05-11 16:50:43 UTC

NP-MRD ID

NP0087476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Clupanodonyl CoA

Description

Clupanodonyl CoA belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more. Clupanodonyl CoA is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921262D          

 76 78  0  0  1  0            999 V2000
   -6.9332   15.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3486   16.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7895   17.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032   14.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6631   13.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9332   12.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3931   12.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5830   12.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0429   11.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   11.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   12.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   12.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   13.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   14.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1526   15.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6927   15.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   16.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   16.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3424   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   18.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   18.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2623   18.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5986   17.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1386   16.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382   17.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8981   17.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796   20.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   17.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7348   21.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4663   22.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8898   20.6144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7884   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   18.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7910   22.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2144   20.4493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4921   20.0506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2990   16.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6129   22.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4409   21.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   15.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0585   21.2594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5690   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9630   23.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483   17.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   16.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0849   21.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   21.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886   23.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   21.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   16.0930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1821   19.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9614   20.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8391   15.4694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2188   15.1575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.3091   19.6710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9509   18.1510    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8700   18.5901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1554   18.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435   20.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6988   18.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1397   18.8576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096   19.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6492   17.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2398   21.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3900   19.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893   19.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6300   18.9110    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9994   19.5230    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9193   18.5876    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   17.8080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6609   19.8218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2416   19.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5941   20.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   16.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8511   21.0305    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
  6  7  1  4  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  4  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  4  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  4  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  4  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 32 28  1  6  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 37 32  1  0  0  0  0
 37 36  1  0  0  0  0
 39 35  2  0  0  0  0
 40 35  1  0  0  0  0
 41 38  1  0  0  0  0
 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 26  1  4  0  0  0
 45 33  2  0  0  0  0
 46 25  1  4  0  0  0
 46 41  2  0  0  0  0
 47 30  2  0  0  0  0
 47 39  1  0  0  0  0
 48 30  1  0  0  0  0
 48 40  2  0  0  0  0
 49 31  2  0  0  0  0
 49 35  1  0  0  0  0
 50 31  1  0  0  0  0
 50 40  1  0  0  0  0
 42 50  1  6  0  0  0
 51 33  1  0  0  0  0
 52 34  2  0  0  0  0
 36 53  1  6  0  0  0
 54 38  1  0  0  0  0
 55 41  1  0  0  0  0
 63 28  1  0  0  0  0
 64 29  1  0  0  0  0
 65 32  1  0  0  0  0
 65 42  1  0  0  0  0
 37 66  1  1  0  0  0
 68 56  1  0  0  0  0
 68 57  1  0  0  0  0
 68 58  2  0  0  0  0
 68 66  1  0  0  0  0
 69 59  1  0  0  0  0
 69 60  2  0  0  0  0
 69 63  1  0  0  0  0
 69 67  1  0  0  0  0
 70 61  1  0  0  0  0
 70 62  2  0  0  0  0
 70 64  1  0  0  0  0
 70 67  1  0  0  0  0
 71 27  1  0  0  0  0
 71 34  1  0  0  0  0
 32 72  1  1  0  0  0
 36 73  1  1  0  0  0
 37 74  1  1  0  0  0
 75 38  1  0  0  0  0
 42 76  1  1  0  0  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
   18.8165    4.3599    2.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9856    3.1698    1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0468    2.8037    0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4796    1.6224    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5792    1.1550   -1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7418   -0.0719   -1.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0113   -0.5847   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1988   -1.7917   -0.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7551   -1.5363   -0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8581   -1.7318   -1.4368 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3970   -1.4678   -1.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6437   -2.7508   -1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6799   -2.9729   -2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0606   -2.0831   -3.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6321   -1.7897   -3.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6926   -2.0933   -2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7714   -2.9021   -1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950   -2.1169    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -1.7531    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -0.9055    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9655   -0.6027    1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100   -1.8134    1.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375   -2.1390    2.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189   -2.8915    1.0235 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -2.7442   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952   -1.7600   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052   -0.3812   -0.3654 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648    0.5128   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503    1.8370   -0.1927 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.9633    0.0798   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    0.6746    0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2094    0.2000    0.4806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545    0.9149    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364    2.2343   -0.1105 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.5772    0.2884    0.0472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3854    0.7731    1.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3127    0.6257   -1.2445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5004    2.1050   -1.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5210    0.0997   -2.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6334   -0.1126   -1.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2883    0.2246   -2.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8035   -0.5202   -2.5749 P   0  0  1  0  0  5  0  0  0  0  0  0
  -10.6687   -1.8278   -3.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4114   -0.8295   -1.0406 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8841    0.5175   -3.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1224    1.0043   -2.3233 P   0  0  2  0  0  5  0  0  0  0  0  0
  -14.1055   -0.1587   -2.1583 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0064    2.2361   -3.0961 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5890    1.4393   -0.8063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8385    2.5980   -0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3407    2.9302    0.6105 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5776    1.8432    1.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7174    1.6485    2.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.7595    0.2114    2.5765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7811   -0.5424    3.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1600   -1.8301    3.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3737   -1.9047    2.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2798   -2.9235    2.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8805   -4.2357    2.6849 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4588   -2.6782    1.7347 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7928   -1.3988    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9325   -0.4318    1.6579 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7328   -0.6378    2.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8892    2.4075    2.8385 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.9083    1.6278    3.3697 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3908    3.1790    1.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.6587    2.7745    1.2635 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7777    3.9749    1.6515 P   0  0  1  0  0  5  0  0  0  0  0  0
  -14.0526    5.2778    1.8552 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9826    4.0958    0.4681 O   0  0  0  0  0  1  0  0  0  0  0  0
  -15.5089    3.6173    3.1615 O   0  0  0  0  0  1  0  0  0  0  0  0
   19.3787    4.1066    3.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1421    5.2010    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.5357    4.6352    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9121    3.3190    2.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2977    2.2710    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7347    3.5543   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7936    0.9388    0.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6135    0.9133   -1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1890    1.9761   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7555   -0.5438   -2.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0377   -0.0832    0.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5336   -2.6312   -0.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4335    0.6609    1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4439   -0.8189    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8255   -0.6698   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
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 35 36  1  0
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 33 34  1  0
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 13 12  2  0
 12 11  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
 35 37  1  0
 37 38  1  6
 37 39  1  0
 37 40  1  0
 40 41  1  0
 42 41  1  1
 42 44  1  0
 42 43  2  0
 42 45  1  0
 46 45  1  6
 46 48  1  0
 46 47  2  0
 46 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 55 56  2  0
 56 57  1  0
 57 58  2  0
 58 59  1  0
 58 60  1  0
 60 61  2  0
 61 62  1  0
 62 63  2  0
 53 64  1  0
 64 65  1  0
 64 66  1  0
 66 67  1  0
 67 68  1  0
 68 70  1  6
 68 71  1  0
 68 69  2  0
 66 51  1  0
 63 54  1  0
 63 57  1  0
 35113  1  1
 36114  1  0
 31111  1  0
 31112  1  0
 30109  1  0
 30110  1  0
 26107  1  0
 26108  1  0
 25105  1  0
 25106  1  0
 21103  1  0
 21104  1  0
 20101  1  0
 20102  1  0
 19 99  1  0
 19100  1  0
 18 97  1  0
 18 98  1  0
 17 95  1  0
 17 96  1  0
 16 94  1  0
 15 93  1  0
 14 91  1  0
 14 92  1  0
 13 90  1  0
 12 89  1  0
 11 87  1  0
 11 88  1  0
 10 86  1  0
  9 85  1  0
  8 83  1  0
  8 84  1  0
  7 82  1  0
  6 81  1  0
  5 79  1  0
  5 80  1  0
  4 78  1  0
  3 77  1  0
  2 75  1  0
  2 76  1  0
  1 72  1  0
  1 73  1  0
  1 74  1  0
 38115  1  0
 38116  1  0
 38117  1  0
 39118  1  0
 39119  1  0
 39120  1  0
 40121  1  0
 40122  1  0
 44123  1  0
 48124  1  0
 50125  1  0
 50126  1  0
 51127  1  6
 53128  1  1
 55129  1  0
 59130  1  0
 59131  1  0
 61132  1  0
 64133  1  1
 65134  1  0
 66135  1  1
M  CHG  4  29  -1  34  -1  70  -1  71  -1
M  END


  Mrv1652305221921262D          

 76 78  0  0  1  0            999 V2000
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    6.5690   16.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9488   16.5607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0849   21.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9128   21.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1886   23.0705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6222   21.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184   16.0930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   12.9614   20.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 42 36  1  0  0  0  0
 43  2  1  0  0  0  0
 43  3  1  0  0  0  0
 43 29  1  0  0  0  0
 43 38  1  0  0  0  0
 44 39  1  0  0  0  0
 45 26  1  4  0  0  0
 45 33  2  0  0  0  0
 46 25  1  4  0  0  0
 46 41  2  0  0  0  0
 47 30  2  0  0  0  0
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 48 40  2  0  0  0  0
 49 31  2  0  0  0  0
 49 35  1  0  0  0  0
 50 31  1  0  0  0  0
 50 40  1  0  0  0  0
 42 50  1  6  0  0  0
 51 33  1  0  0  0  0
 52 34  2  0  0  0  0
 36 53  1  6  0  0  0
 54 38  1  0  0  0  0
 55 41  1  0  0  0  0
 63 28  1  0  0  0  0
 64 29  1  0  0  0  0
 65 32  1  0  0  0  0
 65 42  1  0  0  0  0
 37 66  1  1  0  0  0
 68 56  1  0  0  0  0
 68 57  1  0  0  0  0
 68 58  2  0  0  0  0
 68 66  1  0  0  0  0
 69 59  1  0  0  0  0
 69 60  2  0  0  0  0
 69 63  1  0  0  0  0
 69 67  1  0  0  0  0
 70 61  1  0  0  0  0
 70 62  2  0  0  0  0
 70 64  1  0  0  0  0
 70 67  1  0  0  0  0
 71 27  1  0  0  0  0
 71 34  1  0  0  0  0
 32 72  1  1  0  0  0
 36 73  1  1  0  0  0
 37 74  1  1  0  0  0
 75 38  1  0  0  0  0
 42 76  1  1  0  0  0
M  CHG  4  51  -1  55  -1  56  -1  57  -1
M  END
> <DATABASE_ID>
NP0087476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(O)(C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/t32-,36+,37+,38?,42-/m0/s1

> <INCHI_KEY>
NDRVWKXEWNMEEO-IKNWWIGSSA-J

> <FORMULA>
C43H64N7O17P3S

> <MOLECULAR_WEIGHT>
1075.991

> <EXACT_MASS>
1075.329223883

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
104.93159298960316

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
-4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
1.7181503145688137

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.886482663023184

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8191606034543586

> <JCHEM_PKA_STRONGEST_BASIC>
6.4445965057352534

> <JCHEM_POLAR_SURFACE_AREA>
381.9300000000001

> <JCHEM_REFRACTIVITY>
289.73749999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0     -12.942  28.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.717  30.991   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.807  32.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.446  26.548   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.438  25.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.942  23.929   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.934  22.764   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.422  23.055   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.413  21.891   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.901  22.182   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.397  23.638   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.885  23.929   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.381  25.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.389  26.548   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.885  28.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.893  29.167   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.389  30.622   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.877  30.913   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.373  32.369   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.381  33.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.877  34.988   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.364  35.279   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.356  34.115   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.717  31.786   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.725  30.622   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.685  32.369   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.676  33.533   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.815  38.189   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.766  32.951   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.505  39.486   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.270  42.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.328  38.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.205  31.495   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.844  34.406   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.743  42.013   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      22.800  38.172   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.452  37.428   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.758  30.040   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      27.278  42.144   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.090  40.618   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.246  29.749   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      22.509  39.684   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.262  31.495   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      27.931  43.538   0.000  0.00  0.00           N+0
HETATM   45  N   UNK     0       4.197  32.660   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0       9.238  30.913   0.000  0.00  0.00           N+0
HETATM   47  N   UNK     0      28.158  40.881   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      25.971  39.355   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      24.619  43.065   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0      23.562  40.809   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0       4.701  30.040   0.000  0.00  0.00           O-1
HETATM   52  O   UNK     0      -0.340  35.861   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      24.195  37.519   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.766  28.876   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       9.742  28.294   0.000  0.00  0.00           O-1
HETATM   56  O   UNK     0      19.244  36.719   0.000  0.00  0.00           O-1
HETATM   57  O   UNK     0      20.442  33.882   0.000  0.00  0.00           O-1
HETATM   58  O   UNK     0      18.424  34.702   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      17.090  34.931   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      16.508  37.955   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      16.238  34.193   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      13.327  35.201   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      18.311  36.734   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      14.279  33.242   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      20.981  39.875   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      21.261  35.900   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      15.287  36.152   0.000  0.00  0.00           O+0
HETATM   68  P   UNK     0      19.843  35.301   0.000  0.00  0.00           P+0
HETATM   69  P   UNK     0      16.799  36.443   0.000  0.00  0.00           P+0
HETATM   70  P   UNK     0      14.783  34.697   0.000  0.00  0.00           P+0
HETATM   71  S   UNK     0       0.164  33.242   0.000  0.00  0.00           S+0
HETATM   72  H   UNK     0      19.900  37.001   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      22.851  36.633   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      21.642  38.956   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      10.750  31.204   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      23.989  39.257   0.000  0.00  0.00           H+0
CONECT    1    4                                                            
CONECT    2   43                                                            
CONECT    3   43                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   34                                                       
CONECT   24   25   33                                                       
CONECT   25   24   46                                                       
CONECT   26   27   45                                                       
CONECT   27   26   71                                                       
CONECT   28   32   63                                                       
CONECT   29   43   64                                                       
CONECT   30   47   48                                                       
CONECT   31   49   50                                                       
CONECT   32   28   37   65   72                                             
CONECT   33   24   45   51                                                  
CONECT   34   23   52   71                                                  
CONECT   35   39   40   49                                                  
CONECT   36   37   42   53   73                                             
CONECT   37   32   36   66   74                                             
CONECT   38   41   43   54   75                                             
CONECT   39   35   44   47                                                  
CONECT   40   35   48   50                                                  
CONECT   41   38   46   55                                                  
CONECT   42   36   50   65   76                                             
CONECT   43    2    3   29   38                                             
CONECT   44   39                                                            
CONECT   45   26   33                                                       
CONECT   46   25   41                                                       
CONECT   47   30   39                                                       
CONECT   48   30   40                                                       
CONECT   49   31   35                                                       
CONECT   50   31   40   42                                                  
CONECT   51   33                                                            
CONECT   52   34                                                            
CONECT   53   36                                                            
CONECT   54   38                                                            
CONECT   55   41                                                            
CONECT   56   68                                                            
CONECT   57   68                                                            
CONECT   58   68                                                            
CONECT   59   69                                                            
CONECT   60   69                                                            
CONECT   61   70                                                            
CONECT   62   70                                                            
CONECT   63   28   69                                                       
CONECT   64   29   70                                                       
CONECT   65   32   42                                                       
CONECT   66   37   68                                                       
CONECT   67   69   70                                                       
CONECT   68   56   57   58   66                                             
CONECT   69   59   60   63   67                                             
CONECT   70   61   62   64   67                                             
CONECT   71   27   34                                                       
CONECT   72   32                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   42                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₆₄N₇O₁₇P₃S

Average Mass

1075.9910 Da

Monoisotopic Mass

1075.32922 Da

IUPAC Name

4-({[({[(2S,3S,4R,5S)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-N-(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate

Traditional Name

4-[({[(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-N-(2-{[2-(docosa-7,10,13,16,19-pentaenoylsulfanyl)ethyl]-C-hydroxycarbonimidoyl}ethyl)-2-hydroxy-3,3-dimethylbutanecarboximidate

CAS Registry Number

Not Available

SMILES

[H]C(O)(C([O-])=NCCC([O-])=NCCSC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)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/C43H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h5-6,8-9,11-12,14-15,17-18,30-32,36-38,42,53-54H,4,7,10,13,16,19-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/p-4/t32-,36+,37+,38?,42-/m0/s1

InChI Key

NDRVWKXEWNMEEO-IKNWWIGSSA-J

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

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

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acyl coas. These are acyl CoAs where the group acylated to the coenzyme A moiety is a very long aliphatic chain of 22 carbon atoms or more.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl thioesters

Direct Parent

Very 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
Beta amino acid or derivatives
Organic pyrophosphate
Monosaccharide phosphate
6-aminopurine
Purine
Imidazopyrimidine
Aminopyrimidine
Imidolactam
Alkyl phosphate
Pyrimidine
Phosphoric acid ester
Organic phosphoric acid derivative
N-substituted imidazole
N-acyl-amine
Monosaccharide
Fatty amide
Heteroaromatic compound
Tetrahydrofuran
Imidazole
Azole
Carbothioic s-ester
Thiocarboxylic acid ester
Secondary carboxylic acid amide
Secondary alcohol
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Sulfenyl compound
Thiocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Organic anion
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	4.76	ALOGPS
logP	1.72	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	0.82	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	381.93 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	289.74 m³·mol⁻¹	ChemAxon
Polarizability	104.93 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

FDB023866

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 Clupanodonyl CoA (NP0087476)

MOL for NP0087476 (Clupanodonyl CoA)

3D MOL for NP0087476 (Clupanodonyl CoA)

3D SDF for NP0087476 (Clupanodonyl CoA)

3D-SDF for NP0087476 (Clupanodonyl CoA)

PDB for NP0087476 (Clupanodonyl CoA)

3D PDB for NP0087476 (Clupanodonyl CoA)

SMILES for NP0087476 (Clupanodonyl CoA)

INCHI for NP0087476 (Clupanodonyl CoA)

Structure for NP0087476 (Clupanodonyl CoA)

3D Structure for NP0087476 (Clupanodonyl CoA)