NP-MRD: Showing NP-Card for reidispongiolide a (NP0252829)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-07 16:28:58 UTC

Updated at

2022-09-07 16:28:58 UTC

NP-MRD ID

NP0252829

Secondary Accession Numbers

None

Natural Product Identification

Common Name

reidispongiolide a

Description

Reidispongiolide A belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. reidispongiolide a is found in Reidispongia coerulea. Reidispongiolide A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231217542D          

 68 69  0  0  1  0            999 V2000
    4.7558    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    2.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    3.2453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5669    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3963   -1.1021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5945   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.1869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1797    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    0.8428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    1.6436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7834    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982    2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    2.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7926    3.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    3.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9908    4.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    4.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    4.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1890    5.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    4.9614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    4.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    5.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    6.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    5.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -0.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -1.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7834   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -2.2462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -2.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1890   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -3.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9632   -4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -3.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5484   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -3.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3227   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153   -4.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  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  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 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
  3 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 41  1  6  0  0  0
 27 42  1  6  0  0  0
 42 43  1  0  0  0  0
 18 44  1  6  0  0  0
 44 45  1  0  0  0  0
 13 46  1  6  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 59 67  1  6  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

155156  0  0  0  0  0  0  0  0999 V2000
   -8.5127   -4.2091   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5786   -3.1909   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280   -2.6518   -1.3380 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0259   -2.9144   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9452   -2.7790   -1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659   -3.3351    0.2467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2316   -2.3665    1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3328   -3.7052    0.5606 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2416   -4.9517    1.1593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -4.9665    2.4504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -3.5998   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1140   -4.3187   -0.2656 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5991   -4.8648   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -6.2545   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472   -3.4969    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0041   -2.2170    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -1.2586   -0.5500 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7099   -1.9489   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -0.1418   -0.0610 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6513   -0.3235    0.2312 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9083   -1.5964    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -0.2369   -0.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3716    0.8721   -1.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626    0.8840   -3.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -0.2930   -0.6321 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7230   -0.5949   -1.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817    0.8641    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811    0.8275    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963    0.8786   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9402    1.1828   -1.4995 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986    0.5227    0.1461 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2321   -0.7817    0.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8778    1.5641    1.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1861    1.1682    1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2566    1.0044    0.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9027   -0.1438    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9097   -0.2300   -0.4020 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2655   -0.5810    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5991    0.0191   -1.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4378    0.3155   -2.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0828    2.7536    0.4448 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3470    3.7682    0.9787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0153    1.1071   -0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056    1.6217   -1.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2080    2.2753   -2.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4642    1.4982   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    1.8144    0.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980    3.1381    1.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0572    4.2560    1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143    5.5232    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3670    4.3196    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5301    4.5383    1.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0585    5.8016    1.1893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510    6.6014    2.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    3.4176    1.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298    3.3111    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8415    4.3012   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1805    4.2578   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5821    5.2053   -1.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9589    3.1499   -0.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4581    1.9479   -0.3020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9731    1.9440   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9421    0.8338   -1.2296 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4066    0.9869   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6673   -0.5494   -0.6079 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8833   -1.2056   -0.5321 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3074   -1.3822    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6356   -1.1793   -1.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1701   -5.0197   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5727   -4.7370    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4953   -3.9027   -0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1300   -3.1651   -2.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9541   -3.2172   -2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1022   -2.2010   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -4.2504    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6984   -1.4640    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3565   -2.0010    1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132   -2.8241    2.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9721   -2.9833    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -6.0536    2.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -4.6004    2.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -4.5133    3.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2160   -2.5601   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8534   -4.1372   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -5.2109    0.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7540   -6.5164   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -6.6479   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2069   -6.6295   -2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460   -4.1289    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1631   -1.6646    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332   -0.7691   -0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005   -2.8995   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2209   -2.3380   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -1.4185   -2.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6779    0.0841    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524    0.4994    0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.5031    0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -1.7043    1.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8991   -1.5751    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441   -1.1194   -1.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    1.9915   -3.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.6330   -3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7658    0.4198   -3.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1554   -1.2706   -0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0909   -1.3664   -2.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    0.2611   -2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7258   -1.0809   -1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3812    1.8123   -0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.1498    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153   -0.0901    1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0722    1.6555    1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0860    0.3477   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361   -1.2296    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5964   -1.4773    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8775   -0.5945    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1253    1.6642    1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    0.2561    2.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4705    1.9955    2.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5055    1.8600    0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6453   -0.9843    1.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6853   -1.3740   -0.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2555   -0.8820    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8764    0.3440   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3785   -0.0510   -2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6026    3.9042    2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5709    4.7260    0.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2719    3.5750    0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    1.0993   -1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389    1.0241    1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    3.1829    2.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7422    6.3619    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2513    5.4489    0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    5.8556    2.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    3.3828   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3304    5.1534   -0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0439    4.5090    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    6.7638    2.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3606    7.5824    2.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4260    6.1766    3.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0116    3.4035    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8858    2.4676    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1537    5.1209   -0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9605    1.7449    0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7265    1.2198    0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5214    1.6686   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4226    0.9790   -2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9736    1.1828   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5582    1.7733   -2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7759    0.0235   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3122   -0.3537    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5717   -1.9714    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2739   -1.9298    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4786   -0.4123    1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6441   -0.7171   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8137   -0.9697   -2.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
 42 41  1  0
 41 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  2  0
 33 31  1  0
 31 32  1  0
 31 29  1  0
 29 30  2  0
 29 28  1  0
 28 27  1  0
 27 25  1  0
 25 26  1  0
 25 22  1  0
 22 23  1  0
 23 24  1  0
 22 20  1  0
 20 21  1  0
 20 19  1  0
 19 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
 52 55  1  0
 55 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 58 60  1  0
 60 61  1  0
 61 62  1  0
 61 63  1  0
 63 64  1  0
 63 65  1  0
 65 68  1  0
 68  3  1  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
  8  9  1  0
  9 10  1  0
 65 66  1  0
 66 67  1  0
 52 53  1  0
 53 54  1  0
 17 19  1  0
 62 56  1  0
 42125  1  0
 42126  1  0
 42127  1  0
 33116  1  1
 34117  1  0
 34118  1  0
 35119  1  0
 36120  1  0
 38121  1  0
 38122  1  0
 38123  1  0
 39124  1  0
 31112  1  6
 32113  1  0
 32114  1  0
 32115  1  0
 28110  1  0
 28111  1  0
 27108  1  0
 27109  1  0
 25104  1  1
 26105  1  0
 26106  1  0
 26107  1  0
 22100  1  6
 24101  1  0
 24102  1  0
 24103  1  0
 20 96  1  1
 21 97  1  0
 21 98  1  0
 21 99  1  0
 19 95  1  1
 46128  1  0
 47129  1  0
 48130  1  0
 50131  1  0
 50132  1  0
 50133  1  0
 51134  1  0
 51135  1  0
 52136  1  1
 55140  1  0
 55141  1  0
 57142  1  0
 61143  1  1
 62144  1  0
 62145  1  0
 63146  1  6
 64147  1  0
 64148  1  0
 64149  1  0
 65150  1  1
 68154  1  0
 68155  1  0
  3 72  1  6
  1 69  1  0
  1 70  1  0
  1 71  1  0
  4 73  1  0
  5 74  1  0
  6 75  1  6
  7 76  1  0
  7 77  1  0
  7 78  1  0
  8 79  1  1
 11 83  1  0
 11 84  1  0
 12 85  1  1
 14 86  1  0
 14 87  1  0
 14 88  1  0
 15 89  1  0
 16 90  1  0
 17 91  1  6
 18 92  1  0
 18 93  1  0
 18 94  1  0
 10 80  1  0
 10 81  1  0
 10 82  1  0
 67151  1  0
 67152  1  0
 67153  1  0
 54137  1  0
 54138  1  0
 54139  1  0
M  END


  Mrv0541 02231217542D          

 68 69  0  0  1  0            999 V2000
    4.7558    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540    2.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595    3.2453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5669    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    1.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945   -0.0725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -0.8733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3963   -1.1021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5945   -1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -0.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7834   -0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3779   -0.1869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1797    0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3871    0.8428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9816    1.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890    1.6436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7834    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963    1.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982    2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5945    2.9021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7926    3.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    3.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9908    4.5038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982    4.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834    4.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1890    5.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5761    4.9614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    4.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    4.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    4.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613    5.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    5.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    6.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742    5.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926    3.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -0.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    0.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9908   -1.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7834   -1.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7926   -2.2462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3871   -2.8182    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1890   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669   -2.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650   -2.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1613   -3.5047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9632   -4.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9540   -3.2758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5484   -3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411   -3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9356   -4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7282   -3.9623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9263   -3.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3227   -4.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1153   -4.3055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9448   -2.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  2  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  1  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  2  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  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 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
  3 37  1  0  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 41  1  6  0  0  0
 27 42  1  6  0  0  0
 42 43  1  0  0  0  0
 18 44  1  6  0  0  0
 44 45  1  0  0  0  0
 13 46  1  6  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 65 66  2  0  0  0  0
 59 67  1  6  0  0  0
 67 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252829

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(C)\C[C@H](CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC

> <INCHI_IDENTIFIER>
InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1

> <INCHI_KEY>
LOYDTENNTZZQJM-DIUYYEMASA-N

> <FORMULA>
C54H87NO13

> <MOLECULAR_WEIGHT>
958.2675

> <EXACT_MASS>
957.617741875

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
107.69539297934284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methylformamide

> <ALOGPS_LOGP>
6.18

> <JCHEM_LOGP>
7.542038328000002

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.069822871345266

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.56837492985709

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3530664858846975

> <JCHEM_POLAR_SURFACE_AREA>
154.59

> <JCHEM_REFRACTIVITY>
271.12630000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.36e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reidispongiolide A

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0       8.877   3.495   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.247   4.990   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.138   6.058   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.658   5.631   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.288   4.136   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.398   3.068   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.809   3.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.439   2.214   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.959   1.787   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.589   0.292   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.699  -0.776   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.110  -0.135   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.740  -1.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.740  -2.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.110  -3.552   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.849  -0.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.329  -1.417   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.439  -0.349   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.069   1.146   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.589   1.573   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.699   2.641   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.179   2.214   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.219   3.068   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.329   4.136   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.740   3.495   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.370   4.990   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.110   5.417   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.480   6.912   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.959   7.339   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.849   8.407   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.370   7.980   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.329   8.834   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.219   9.902   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.809   9.261   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.918   8.194   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.398   8.621   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.508   7.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.768  10.116   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.658  11.183   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.028  12.678   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       5.179  10.756   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   6.485   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.480   6.058   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.918  -0.776   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.028   0.292   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.849  -2.698   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.329  -2.271   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.480  -4.193   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.370  -6.115   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.589  -5.261   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.219  -6.756   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.069  -4.834   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.179  -5.901   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.658  -5.474   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       7.028  -3.979   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       7.768  -6.542   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.398  -8.037   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.247  -6.115   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.357  -7.183   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.837  -6.756   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      12.946  -7.823   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      14.426  -7.396   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      14.796  -5.901   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.536  -8.464   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      17.015  -8.037   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       9.617  -4.620   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      11.097  -4.193   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   37                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   46                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   42                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   41                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36    3                                                       
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   34                                                       
CONECT   42   27   43                                                       
CONECT   43   42                                                            
CONECT   44   18   45                                                       
CONECT   45   44                                                            
CONECT   46   13   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49                                                            
CONECT   51   48   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65                                                            
CONECT   67   59   68                                                       
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  138    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₇NO₁₃

Average Mass

958.2675 Da

Monoisotopic Mass

957.61774 Da

IUPAC Name

N-[(1E,4R,5R,9S,10S,11S)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(3R,5E,7E,11S,12S,13E,15R,17S,18S,19E,21S,23S,24R,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-en-1-yl]-N-methylformamide

Traditional Name

reidispongiolide A

CAS Registry Number

Not Available

SMILES

CO[C@H](C\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](OC)[C@H](C)[C@H]1OC(=O)\C=C\C=C(C)\C[C@H](CC2=CC(=O)O[C@H](C2)[C@H](C)[C@H](C[C@H](OC)\C=C\[C@H](C)[C@H](C[C@@H](OC)\C=C\[C@@H]1C)OC)OC)OC

InChI Identifier

InChI=1S/C54H87NO13/c1-35-18-16-20-51(58)68-54(41(7)53(66-15)37(3)23-26-46(57)39(5)47(63-12)19-17-27-55(8)34-56)38(4)22-25-43(60-9)32-48(64-13)36(2)21-24-44(61-10)33-49(65-14)40(6)50-30-42(31-52(59)67-50)29-45(28-35)62-11/h16-18,20-22,24-25,27,31,34,36-41,43-45,47-50,53-54H,19,23,26,28-30,32-33H2,1-15H3/b20-16+,24-21+,25-22+,27-17+,35-18+/t36-,37-,38-,39-,40+,41-,43-,44+,45+,47+,48-,49-,50+,53-,54-/m0/s1

InChI Key

LOYDTENNTZZQJM-DIUYYEMASA-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

Species Name	Source	Reference
Reidispongia coerulea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Macrolide
Dihydropyranone
Dicarboxylic acid or derivatives
Pyran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
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	6.18	ALOGPS
logP	7.54	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	16.57	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	154.59 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	271.13 m³·mol⁻¹	ChemAxon
Polarizability	107.7 Å³	ChemAxon
Number of Rings	2	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

DB04774

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

5289284

PDB ID

RGA

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for reidispongiolide a (NP0252829)

MOL for NP0252829 (reidispongiolide a)

3D MOL for NP0252829 (reidispongiolide a)

3D SDF for NP0252829 (reidispongiolide a)

3D-SDF for NP0252829 (reidispongiolide a)

PDB for NP0252829 (reidispongiolide a)

3D PDB for NP0252829 (reidispongiolide a)

SMILES for NP0252829 (reidispongiolide a)

INCHI for NP0252829 (reidispongiolide a)

Structure for NP0252829 (reidispongiolide a)

3D Structure for NP0252829 (reidispongiolide a)