NP-MRD: Showing NP-Card for nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid (NP0198195)

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Record Information

Version

2.0

Created at

2022-09-04 16:36:23 UTC

Updated at

2022-09-04 16:36:23 UTC

NP-MRD ID

NP0198195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid

Description

120636-98-8 Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. 120636-98-8 Is a weakly acidic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191520472D          

 63 62  0  0  0  0            999 V2000
   24.0355   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7500   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4645   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1789   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8934   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6079   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3224   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1802   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8947   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6092   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4671   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1815   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8960   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7539   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4684   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1828   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.0407   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7552   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4697   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.3275   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.0420   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.7565   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.6144   14.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   14.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.0433   14.7019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.3288   13.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   51.1854   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.8999   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   50.4710   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.8986   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6131   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.1841   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.6118   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3262   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.8973   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3249   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0394   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6105   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.0381   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7526   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.3237   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7513   15.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4658   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0368   15.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 34 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 28 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 22 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 16 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 10 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
M  END

     RDKit          3D

143142  0  0  0  0  0  0  0  0999 V2000
   15.6391    4.3343    1.6686 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1114    3.9400    0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3583    4.4908    0.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4514    2.9581   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1285    2.5733    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3894    1.5794   -0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0376    1.1607    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    2.3127    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7673    2.1103    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4494    1.5959    2.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8048    0.3123    2.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3988   -0.9780    2.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8208   -1.3340    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4173   -2.6802    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0587   -3.1627    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098   -2.5147   -0.7222 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6153   -1.1563   -0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592   -0.3662   -1.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3345   -1.0299   -1.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.0912   -2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1152   -0.5880   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.7935   -3.3377 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6022   -2.0521   -3.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2634   -2.3213   -2.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792   -2.5899   -3.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -2.9050   -1.9994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9017   -1.8583   -0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680   -2.3984    0.0362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2340   -1.3740    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2423   -1.7151    2.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6367   -1.9421    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2729   -0.7056    0.9960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6242   -1.0968    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4233   -0.0078   -0.1306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6941    1.1555    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4610    0.6716    2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7574    0.0302    1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6871    0.9537    0.8717 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0604    2.1463    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0102    3.0464    0.8781 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.4339    3.5632   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3500    4.5090   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6531    4.0623   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.8185    3.5529   -2.6779 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7628    4.1680   -0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1897    2.1723    0.5666 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2145    1.5695   -0.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.1925    2.0757    1.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8736    0.4449   -1.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5249    0.3589   -2.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003    0.9847   -1.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0725   -2.8404   -0.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656   -4.0546   -0.8641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7620   -1.9603   -1.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611   -3.0513   -2.5899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -3.1847   -1.3762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -4.0804   -3.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552   -3.5074   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662   -4.2002   -1.7380 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -3.6419    0.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8355    2.6365    3.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2904    3.7296    2.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6770    2.3609    4.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4401    5.4991    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    2.0528   -0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2691    3.3855   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5442    3.4567    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4140    2.0514    1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080    0.7229   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1375    2.1079   -1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6022    0.5128   -0.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    0.5995    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6335    3.0049    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314    2.9760   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2775    3.1683    0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1698    1.6132   -0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2885    1.6699    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881    0.3188    3.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9176    0.2224    2.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   -1.8114    2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676   -1.0822    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9956   -1.4562    0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6710   -0.6248   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438   -2.8873   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9834   -3.4302    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1242   -4.2637   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5901   -3.3035    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3966   -2.4395   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2123   -1.2820    0.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -0.5484   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1085   -0.0896   -2.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4361    0.6110   -0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -1.3104   -0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4969   -1.9381   -1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965    0.2616   -3.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049    0.8247   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621    0.2759   -2.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -0.8618   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -1.6739   -4.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -2.8893   -4.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.1530   -4.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191520472D          

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M  END
> <DATABASE_ID>
NP0198195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CCCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C47H80O16/c48-40(49)31-19-2-1-8-20-34(42(52)53)21-9-3-10-22-35(43(54)55)23-11-4-12-24-36(44(56)57)25-13-5-14-26-37(45(58)59)27-15-6-16-28-38(46(60)61)29-17-7-18-30-39(47(62)63)32-33-41(50)51/h34-39H,1-33H2,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)

> <INCHI_KEY>
QSSCQPRIBBBSOV-UHFFFAOYSA-N

> <FORMULA>
C47H80O16

> <MOLECULAR_WEIGHT>
901.141

> <EXACT_MASS>
900.544636496

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
104.91343456178848

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
11.387024717666668

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.7967181136537125

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4070292510135083

> <JCHEM_POLAR_SURFACE_AREA>
298.4

> <JCHEM_REFRACTIVITY>
231.21340000000023

> <JCHEM_ROTATABLE_BOND_COUNT>
46

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  O   UNK     0      44.866  27.444   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      46.200  26.674   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      46.200  25.134   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      47.534  27.444   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      48.867  26.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      50.201  27.444   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      51.535  26.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      52.868  27.444   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      54.202  26.674   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      55.536  27.444   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      56.869  26.674   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      58.203  27.444   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      59.537  26.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      60.870  27.444   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      62.204  26.674   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      63.538  27.444   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      64.872  26.674   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      66.205  27.444   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      67.539  26.674   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      68.873  27.444   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      70.206  26.674   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      71.540  27.444   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      72.874  26.674   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      74.207  27.444   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      75.541  26.674   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      76.875  27.444   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      78.208  26.674   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      79.542  27.444   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      80.876  26.674   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      82.209  27.444   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      83.543  26.674   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      84.877  27.444   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      86.210  26.674   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      87.544  27.444   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      88.878  26.674   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      90.211  27.444   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      91.545  26.674   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      92.879  27.444   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      94.212  26.674   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      95.546  27.444   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      96.880  26.674   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      98.213  27.444   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      99.547  26.674   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     100.881  27.444   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      99.547  25.134   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      95.546  28.984   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      96.880  29.754   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      94.212  29.754   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      87.544  28.984   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      88.878  29.754   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      86.210  29.754   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      79.542  28.984   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      80.876  29.754   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      78.208  29.754   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      71.540  28.984   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      72.874  29.754   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      70.206  29.754   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      63.538  28.984   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      64.872  29.754   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      62.204  29.754   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      55.536  28.984   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      56.869  29.754   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      54.202  29.754   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    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   61                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   58                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   55                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   52                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   49                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   46                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   40   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   34   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   28   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   22   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   16   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   10   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  124    0
END

View in JSmol

Synonyms

Value	Source
Nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylate	Generator

Chemical Formula

C₄₇H₈₀O₁₆

Average Mass

901.1410 Da

Monoisotopic Mass

900.54464 Da

IUPAC Name

nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid

Traditional Name

nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCCCCC(CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C47H80O16/c48-40(49)31-19-2-1-8-20-34(42(52)53)21-9-3-10-22-35(43(54)55)23-11-4-12-24-36(44(56)57)25-13-5-14-26-37(45(58)59)27-15-6-16-28-38(46(60)61)29-17-7-18-30-39(47(62)63)32-33-41(50)51/h34-39H,1-33H2,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)

InChI Key

QSSCQPRIBBBSOV-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	2.63	ALOGPS
logP	11.39	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
Physiological Charge	-8	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	298.4 Å²	ChemAxon
Rotatable Bond Count	46	ChemAxon
Refractivity	231.21 m³·mol⁻¹	ChemAxon
Polarizability	104.91 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10350766

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid (NP0198195)

MOL for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

3D MOL for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

3D SDF for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

3D-SDF for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

PDB for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

3D PDB for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

SMILES for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

INCHI for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

Structure for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)

3D Structure for NP0198195 (nonatriacontan-1,3,9,15,21,27,33,39-octacarboxylic acid)