NP-MRD: Showing NP-Card for Azaspiracid 2 (NP0085383)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-04-29 05:55:49 UTC

Updated at

2022-04-29 05:55:49 UTC

NP-MRD ID

NP0085383

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Azaspiracid 2

Description

265996-92-7 Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom. Azaspiracid 2 is found in Mytilus edulis . Based on a literature review very few articles have been published on 265996-92-7.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207552D          

 66 74  0  0  1  0            999 V2000
    0.8364   19.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   18.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   18.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   17.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   16.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   16.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   15.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1407   15.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337   14.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9447   15.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   14.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   13.7257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0579   13.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762   13.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2846   12.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775   12.0367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6266   11.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   12.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7402   11.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   12.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   13.0079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0013   13.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   11.6301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8064   12.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   10.8051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2885   10.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9133   10.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1892   11.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488   10.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730    9.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7084    8.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3617    9.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0859    8.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213    7.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455    7.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2391    6.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    5.1855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0120    5.7379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7568    6.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    6.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5216    7.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    6.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    6.0841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3478    5.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7967    4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    5.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    5.9986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2511    5.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    6.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    5.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354    7.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486    5.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010    5.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7785    5.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583    6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263   10.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   11.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   13.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   13.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   14.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   14.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   13.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   15.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   19.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  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
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  1  6  0  0  0
 25 23  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  6  0  0  0
 38 51  1  0  0  0  0
 40 52  1  1  0  0  0
 37 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 35 56  1  0  0  0  0
 33 57  2  0  0  0  0
 32 58  1  0  0  0  0
 25 58  1  0  0  0  0
 16 59  1  1  0  0  0
 14 60  1  6  0  0  0
 12 61  1  1  0  0  0
  9 61  1  6  0  0  0
  9 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
  7 65  1  0  0  0  0
  2 66  2  0  0  0  0
M  END

     RDKit          3D

134142  0  0  0  0  0  0  0  0999 V2000
   -2.5745    1.3067   -3.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2581    1.5749   -2.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5450    2.2593   -2.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7416    1.4845   -1.8935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9546    2.4167   -2.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7903    1.9687   -3.2700 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9414    2.9263   -3.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3547    0.6094   -2.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1357   -0.2364   -2.4954 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9373    0.4156   -2.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1588   -0.7169   -1.0836 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4343   -0.7296   -0.5633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3909   -0.4462    0.7778 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0537    0.1870    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2427   -0.0132   -0.2006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7179    1.1857   -0.5613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4313    0.4686    1.0961 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4989   -0.1020    1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0231   -0.6700    3.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.2053   -1.4459    3.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8979   -1.6080    2.9515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4603   -1.7472    1.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.3462   -2.7303    0.7596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5894    1.1303   -1.0342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5517    0.3343   -1.2868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.4859   -0.7156 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3578   -0.4222    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009   -0.1356   -1.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9810    0.5560   -2.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   -0.7150   -0.9908 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1145    0.1297   -0.8915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243   -0.1792    0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9711   -0.1943    0.6020 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6545   -1.3449    0.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4862   -1.7960    1.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8818   -1.3463    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7360   -0.5668   -0.0418 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6185    0.8556    0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    1.7347   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4260    3.1903    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7443    1.3262   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9311   -0.1819   -0.7446 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6810   -0.5888    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5527   -1.5830    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3500   -2.0627    1.5209 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8329   -1.9292    1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1730   -0.5172    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572    0.3432    1.0618 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5003   -0.1306    0.7554 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7610   -0.8533   -0.9503 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831   -1.0705   -0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278   -2.4962   -0.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7362   -3.7217   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6177   -2.6763    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -1.3849    0.9176 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953   -1.3624    0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298    1.8014   -0.1828 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4215    1.7654    1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262    2.8678   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788    2.3102   -0.1311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7186    1.9522    1.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.5987   -4.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.8181   -3.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7112    2.5535   -3.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    3.2750   -1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210    3.4589   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5947    2.4562   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2108    1.8488   -4.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8741    3.5471   -4.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0076    3.6376   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9306    2.4227   -3.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0071    0.1758   -3.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8721    0.8063   -1.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2205   -1.1195   -3.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476   -1.8078   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1739    1.2796    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5764   -0.2516    1.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3740   -0.6654    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8856    0.9315    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1960    0.7511    2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1114   -0.8348    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7789    0.1203    3.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6917   -1.9524    2.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9684   -0.6969    4.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9030   -2.1291    4.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0422   -1.2847    3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1578   -2.6360    3.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4415   -2.1811    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7248   -2.2356   -0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7819   -3.6218    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1733   -3.0871    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3942    0.5152   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -1.3331    0.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0667   -2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141   -0.0315   -3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358   -1.5972   -1.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924   -0.1033   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980    1.1964   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2541    0.6731    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1820   -1.2649    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267   -2.8739    1.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2959   -0.6738    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5569   -2.2221    1.1194 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7719    1.2208    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5730    3.4241    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3993    3.8220   -0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3774    3.4733    0.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    1.6791   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6338    1.7676   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5889   -0.4160   -1.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5258   -0.0866    1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6945   -2.0787   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0789   -1.4151    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1077   -3.1292    1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3812   -2.2631    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1749   -2.5729    0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0115   -0.6812    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -2.3259   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337   -4.3801    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5248   -4.3370   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882   -3.3918   -0.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -3.4595    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9658   -3.0889    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5877   -1.3440    2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088    2.2155   -0.7177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2567    2.4236    1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3762    0.7598    1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279    2.1762    1.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8482    3.6432    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9054    3.3863   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    3.0984   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294    1.0533    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174    1.7206    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182    2.8283    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 34 33  1  1
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 51  1  6
 37 50  1  0
 50 42  1  0
 42 41  1  0
 41 39  1  0
 39 40  1  0
 39 38  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 49  1  0
 47 48  2  0
 34 52  1  0
 52 53  1  0
 52 54  1  0
 54 55  1  0
 55 56  1  0
 30 28  1  0
 28 29  1  0
 28 26  1  0
 26 27  1  1
 26 25  1  0
 25 24  1  0
 24 60  1  0
 60 61  1  0
 60 59  1  0
 59 57  1  0
 57 58  1  0
 24  2  1  0
  2  1  2  3
  2  3  1  0
  4  3  1  6
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 13 12  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 13 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 56 30  1  0
 57 26  1  0
 10  4  1  0
 15 11  1  0
 55 32  1  0
 16  4  1  0
 51 34  1  0
 22 13  1  0
 38 37  1  0
 30 96  1  6
 31 97  1  0
 31 98  1  0
 32 99  1  1
 35100  1  0
 35101  1  0
 36102  1  0
 36103  1  0
 42110  1  6
 41108  1  0
 41109  1  0
 40105  1  0
 40106  1  0
 40107  1  0
 38104  1  0
 43111  1  0
 44112  1  0
 45113  1  0
 45114  1  0
 46115  1  0
 46116  1  0
 49117  1  0
 52118  1  6
 53119  1  0
 53120  1  0
 53121  1  0
 54122  1  0
 54123  1  0
 55124  1  1
 28 94  1  6
 29 95  1  0
 27 93  1  0
 24 92  1  1
 60131  1  6
 61132  1  0
 61133  1  0
 61134  1  0
 59129  1  0
 59130  1  0
 57125  1  6
 58126  1  0
 58127  1  0
 58128  1  0
  1 62  1  0
  1 63  1  0
  3 64  1  0
  3 65  1  0
  5 66  1  0
  5 67  1  0
  6 68  1  6
  7 69  1  0
  7 70  1  0
  7 71  1  0
  8 72  1  0
  8 73  1  0
  9 74  1  6
 11 75  1  6
 14 76  1  0
 14 77  1  0
 15 78  1  1
 17 79  1  0
 18 80  1  0
 18 81  1  0
 19 82  1  1
 20 83  1  0
 20 84  1  0
 20 85  1  0
 21 86  1  0
 21 87  1  0
 22 88  1  1
 23 89  1  0
 23 90  1  0
 23 91  1  0
M  END


  Mrv1652304292207552D          

 66 74  0  0  1  0            999 V2000
    0.8364   19.2074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5928   18.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   18.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   17.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5350   16.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   16.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3843   15.7600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1407   15.4306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2337   14.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9447   15.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5623   14.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2329   13.7257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0579   13.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4762   13.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2846   12.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775   12.0367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6266   11.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696   12.3036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7402   11.5472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2446   12.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   13.0079    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0013   13.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   11.6301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8064   12.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021   10.8051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2885   10.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9133   10.9550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1892   11.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4488   10.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1730    9.5498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7084    8.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3617    9.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0859    8.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213    7.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455    7.2173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2391    6.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6247    5.1855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0120    5.7379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7568    6.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9692    6.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5216    7.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1725    6.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228    6.0841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3478    5.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7967    4.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    5.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    5.9986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2511    5.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    6.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    6.7762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2416    5.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354    7.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4486    5.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0010    5.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7785    5.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9583    6.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263   10.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411   11.2125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6513   13.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4118   13.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5702   14.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8138   14.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504   13.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7209   15.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562   19.3683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  1  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
 14 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  6  0  0  0
 16 23  1  6  0  0  0
 23 24  1  6  0  0  0
 25 23  1  1  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 43 50  1  0  0  0  0
 43 51  1  6  0  0  0
 38 51  1  0  0  0  0
 40 52  1  1  0  0  0
 37 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  6  0  0  0
 54 56  1  0  0  0  0
 35 56  1  0  0  0  0
 33 57  2  0  0  0  0
 32 58  1  0  0  0  0
 25 58  1  0  0  0  0
 16 59  1  1  0  0  0
 14 60  1  6  0  0  0
 12 61  1  1  0  0  0
  9 61  1  6  0  0  0
  9 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
  7 65  1  0  0  0  0
  2 66  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0085383

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C

> <INCHI_IDENTIFIER>
InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,21,27-29,31-39,41-43,49,52-53H,5,10,12-20,22-25H2,1-4,6-8H3,(H,50,51)/b11-9+/t27-,28+,29+,31-,32+,33-,34-,35+,36+,37-,38-,39+,41+,42+,43+,44-,45+,46-,47-,48-/m1/s1

> <INCHI_KEY>
HTORKLPLHJXOOZ-PPWLEYITSA-N

> <FORMULA>
C48H73NO12

> <MOLECULAR_WEIGHT>
856.107

> <EXACT_MASS>
855.513276795

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
95.57420124033342

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'R,2R,2'S,3R,5S,6'S,8'S,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0^{2,6}]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl]methyl]-4'',6-dimethyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
5.196310573890055

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.86822680822783

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02940094247946

> <JCHEM_PKA_STRONGEST_BASIC>
9.319417821635591

> <JCHEM_POLAR_SURFACE_AREA>
163.63

> <JCHEM_REFRACTIVITY>
226.08810000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'R,2R,2'S,3R,5S,6'S,8'S,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0^{2,6}]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl]methyl]-4'',6-dimethyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       1.561  35.854   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.973  35.239   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.147  33.709   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.559  33.094   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.732  31.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.144  30.949   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.317  29.419   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.729  28.804   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.903  27.274   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.230  28.054   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.383  27.033   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.768  25.621   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.308  25.634   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.089  24.307   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.598  23.999   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.771  22.469   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.370  21.831   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.330  22.967   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0      10.715  21.555   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       9.790  22.954   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.009  24.281   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.469  24.269   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.111  21.709   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.439  22.490   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      15.124  20.170   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.605  20.425   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.638  20.449   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.153  21.901   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.638  19.278   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.123  17.826   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.122  16.655   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.609  17.547   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.094  16.095   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.093  14.924   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.578  13.472   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      15.380  11.408   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.233   9.680   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.089  10.711   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0      14.479  11.373   0.000  0.00  0.00           H+0
HETATM   40  C   UNK     0      13.009  12.249   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.040  13.392   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.522  12.648   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.682  11.357   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.983   9.985   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.821   8.693   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.445   9.905   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.607  11.197   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.069  11.118   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.307  12.569   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0       9.844  12.649   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      11.651  10.160   0.000  0.00  0.00           O+0
HETATM   52  H   UNK     0      12.573  13.725   0.000  0.00  0.00           H+0
HETATM   53  C   UNK     0      15.771   9.759   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.802  10.903   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      18.253  10.388   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.722  12.441   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.579  15.815   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      14.609  18.718   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0      13.703  20.930   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.549  24.294   0.000  0.00  0.00           H+0
HETATM   61  O   UNK     0       8.235  25.770   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       6.664  26.358   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.252  26.973   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.014  26.058   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       5.079  28.503   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.212  36.154   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   66                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   65                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   61   62                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21   61                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   18   60                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   23   59                                             
CONECT   17   16   18                                                       
CONECT   18   17   14   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   12   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   58                                             
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   58                                                  
CONECT   33   32   34   57                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   41   56                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   53                                                  
CONECT   38   37   39   40   51                                             
CONECT   39   38                                                            
CONECT   40   38   41   42   52                                             
CONECT   41   40   35                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44   50   51                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   43                                                       
CONECT   51   43   38                                                       
CONECT   52   40                                                            
CONECT   53   37   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   35                                                       
CONECT   57   33                                                            
CONECT   58   32   25                                                       
CONECT   59   16                                                            
CONECT   60   14                                                            
CONECT   61   12    9                                                       
CONECT   62    9   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63    7                                                       
CONECT   66    2                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  148    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₇₃NO₁₂

Average Mass

856.1070 Da

Monoisotopic Mass

855.51328 Da

IUPAC Name

(4E)-5-[(2R,3aS,5R,5'R,6S,6''S,7aS)-2-[(S)-hydroxy[(2R,3R,5S,6S)-2-hydroxy-3,5-dimethyl-6-{3-[(1'R,2R,2'S,3R,5S,6'S,8'S,10'R)-3,5,10'-trimethyl-3',7',12'-trioxaspiro[piperidine-2,4'-tricyclo[6.3.1.0^{2,6}]dodecane]-8'-yl]prop-1-en-2-yl}oxan-2-yl]methyl]-4'',6-dimethyl-2,3,3a,5'',6,6'',7,7a-octahydrodispiro[furo[3,2-b]pyran-5,2'-oxolane-5',2''-pyran]-6''-yl]pent-4-enoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C[C@]2([H])O[C@@]3(CC[C@]4(O3)O[C@@H](CC(C)=C4)\C=C\CCC(O)=O)[C@@H](C)C[C@]2([H])O1)[C@H](O)[C@]1(O)O[C@@H]([C@@H](C)C[C@H]1C)C(=C)C[C@@]12C[C@H](C)C[C@@H](O1)[C@]1([H])O[C@@]3(C[C@]1([H])O2)NC[C@@H](C)C[C@H]3C

InChI Identifier

InChI=1S/C48H73NO12/c1-26-16-34(11-9-10-12-40(50)51)55-44(21-26)13-14-47(61-44)32(7)19-35-36(58-47)20-38(54-35)43(52)48(53)33(8)18-29(4)41(60-48)30(5)23-45-22-27(2)17-37(56-45)42-39(57-45)24-46(59-42)31(6)15-28(3)25-49-46/h9,11,21,27-29,31-39,41-43,49,52-53H,5,10,12-20,22-25H2,1-4,6-8H3,(H,50,51)/b11-9+/t27-,28+,29+,31-,32+,33-,34-,35+,36+,37-,38-,39+,41+,42+,43+,44-,45+,46-,47-,48-/m1/s1

InChI Key

HTORKLPLHJXOOZ-PPWLEYITSA-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

Species Name	Source	Reference
Mytilus edulis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azaspirodecane derivatives. These are organic compounds containing a spirodecane moiety with at least one nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaspirodecane derivatives

Sub Class

Not Available

Direct Parent

Azaspirodecane derivatives

Alternative Parents

Substituents

Azaspirodecane
Furopyran
Medium-chain fatty acid
Amino fatty acid
Ketal
Heterocyclic fatty acid
Hydroxy fatty acid
Meta-dioxane
Monosaccharide
Oxane
Piperidine
Pyran
Unsaturated fatty acid
Fatty acid
Fatty acyl
Tetrahydrofuran
Furan
Secondary alcohol
Amino acid or derivatives
Hemiacetal
Hemiaminal
Amino acid
Oxacycle
Azacycle
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Secondary aliphatic amine
Ether
Acetal
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Amine
Organic oxygen compound
Alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.77	ALOGPS
logP	5.2	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.03	ChemAxon
pKa (Strongest Basic)	9.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	163.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	226.09 m³·mol⁻¹	ChemAxon
Polarizability	95.57 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00055220

Chemspider ID

95601035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

154735200

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Azaspiracid 2 (NP0085383)

MOL for NP0085383 (Azaspiracid 2)

3D MOL for NP0085383 (Azaspiracid 2)

3D SDF for NP0085383 (Azaspiracid 2)

3D-SDF for NP0085383 (Azaspiracid 2)

PDB for NP0085383 (Azaspiracid 2)

3D PDB for NP0085383 (Azaspiracid 2)

SMILES for NP0085383 (Azaspiracid 2)

INCHI for NP0085383 (Azaspiracid 2)

Structure for NP0085383 (Azaspiracid 2)

3D Structure for NP0085383 (Azaspiracid 2)