NP-MRD: Showing NP-Card for 14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione (NP0275193)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 22:51:22 UTC

Updated at

2022-09-08 22:51:22 UTC

NP-MRD ID

NP0275193

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione

Description

AC1MWE1P belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins. 14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione is found in Mizuhopecten yessoensis. AC1MWE1P is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161523232D          

 62 70  0  0  0  0            999 V2000
   13.5591    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1091    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8140   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9338   -1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5368   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1102   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8063   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3863   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0961   -1.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1412   -3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6384   -2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9127   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7828   -4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0878   -4.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4814   -4.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8389   -5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856   -6.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069   -3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   -3.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523   -3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275   -2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -1.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2335    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0423    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8609    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4081    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9241    1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944    2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    4.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    3.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -2.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075   -3.2003    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
  4  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
  4  9  1  0  0  0  0
  8 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 17 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50  2  1  4  0  0  0
 49 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
 31 61  1  0  0  0  0
 28 61  1  0  0  0  0
 13 62  1  0  0  0  0
 10 62  1  0  0  0  0
M  END

     RDKit          3D

132140  0  0  0  0  0  0  0  0999 V2000
    3.9966   -4.9460    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8063   -4.1132    0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -4.3644    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3444   -4.3074   -0.3051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4147   -5.3501   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8017   -4.5165    0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601   -4.2539    0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1404   -4.9885    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -4.7071   -1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981   -3.9661   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4176   -2.6523   -0.8422 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5446   -2.9047    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6749   -1.9324   -0.4601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4364   -1.6686   -1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795   -2.3464   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790   -2.2381    0.0459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8619   -3.0807    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1263   -2.5967    0.3382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8844   -0.7919    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -0.2944    0.8675 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4714   -0.7124    0.1321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6443    1.2125    0.9709 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8990    1.8319   -0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    3.1228    0.4648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9995    3.8807    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1982    2.8575    1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0497    1.6914    2.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570    1.1973    3.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7598    3.9064   -0.3970 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6388    3.2187   -1.6267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    4.0911    0.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2576    5.2538    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    5.6047    0.9474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569    5.0903   -0.4147 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0750    6.2621   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    6.8640   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225    5.8070   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    4.5210   -0.0635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5171    4.1108   -0.4319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7469    3.4092   -0.4336 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8939    3.9358   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789    2.3446   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    2.6884   -2.1266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    0.9946   -1.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9018    0.4812    0.0971 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4274    0.5627    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8161   -0.8493    0.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1705   -0.9631    0.9924 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4118   -2.3141    1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895   -0.2266    2.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4879   -0.4562    2.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5864   -0.9299    1.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256   -0.2378    0.5593 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6160   -0.7005   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799   -0.4582   -0.0478 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1875   -1.3236   -1.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7804   -1.2782    1.1636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.9735    0.3448 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6244   -1.8053   -0.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -3.0585   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6089    4.5546   -0.9595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5118   -2.6807    0.3451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7176   -5.8924    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152   -5.1844   -0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -4.3847    1.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754   -4.6136    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234   -3.2929   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5040   -4.8696   -2.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3564   -6.1124   -1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -5.9003   -1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -3.9047    1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -5.5821    0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8246   -5.6409    0.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7271   -4.3092    1.6574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866   -5.6590    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -5.7776   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7972   -4.3252   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185   -4.4727   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9386   -3.8874   -2.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -2.0528   -1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -2.0816   -2.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.6113   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7424   -3.4038   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6185   -1.7929   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847   -3.0731    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7756   -4.1413    0.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0535   -2.0212   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088   -0.6857    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2993   -0.1820   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4224   -0.6850    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6873    1.5767    0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8894    4.9242    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7026    3.3821   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3961    3.9125    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    2.5240    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4561    3.6767    2.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    4.9116   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818    2.6832   -1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    3.1766    0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5088    5.0123    2.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    6.0674    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7327    6.7183    1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    5.1360    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091    6.9710   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    5.8807   -2.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476    7.6531   -1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    7.3917    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6106    5.6389   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308    6.2137    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7467    4.6718    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1713    3.0103    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3119    4.8882   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    3.1989   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    4.0020   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    1.0484    1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.8061   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8375    1.3020    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8661   -1.4038   -0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6135   -2.8274    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -1.1872    3.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8104    0.5081    3.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607   -2.0353    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5595   -0.6127    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6683    0.8464    0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8322   -1.7780   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2897   -0.4840   -1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251   -0.0752   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7514    0.5165   -0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -1.9898   -1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7242   -1.0870    0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1972   -1.3852   -1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -3.3520   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
 54 53  1  0
 53 52  1  0
 52 51  1  0
 51 50  1  0
 50 48  1  0
 48 49  1  1
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 44  1  0
 44 42  1  0
 42 43  2  0
 42 40  1  0
 40 41  1  0
 40 38  1  0
 38 37  1  0
 37 36  1  0
 36 35  1  0
 34 35  1  6
 34 33  1  0
 33 32  1  0
 32 31  1  0
 31 61  1  0
 31 29  1  0
 29 30  1  0
 29 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 22  1  0
 22 23  1  0
 22 20  1  0
 20 19  1  0
 19 16  1  0
 16 17  1  1
 17 18  1  0
 16 15  1  0
 15 14  1  0
 13 14  1  6
 13 62  1  0
 13 21  1  0
 13 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  1
  7  6  1  0
  6  4  1  0
  4  5  1  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 60  1  0
 60 59  2  0
 59 58  1  0
 58 57  1  0
  7 12  1  0
 34 39  1  0
 48 55  1  0
 55 56  1  0
 55 53  1  0
 57 47  1  0
 58 45  1  0
 39 38  1  0
 61 34  1  0
 23 24  1  0
 21 20  1  0
 12 11  1  0
 62 16  1  0
 54125  1  0
 54126  1  0
 54127  1  0
 53124  1  1
 52122  1  0
 52123  1  0
 51120  1  0
 51121  1  0
 49119  1  0
 47118  1  6
 46116  1  0
 46117  1  0
 45115  1  1
 40111  1  1
 41112  1  0
 41113  1  0
 41114  1  0
 38110  1  1
 37108  1  0
 37109  1  0
 36106  1  0
 36107  1  0
 35104  1  0
 35105  1  0
 33102  1  0
 33103  1  0
 32100  1  0
 32101  1  0
 31 99  1  1
 29 97  1  6
 30 98  1  0
 25 92  1  0
 25 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 22 91  1  1
 20 90  1  1
 19 88  1  0
 19 89  1  0
 17 85  1  0
 17 86  1  0
 18 87  1  0
 15 83  1  0
 15 84  1  0
 14 81  1  0
 14 82  1  0
 11 80  1  6
 10 78  1  0
 10 79  1  0
  9 76  1  0
  9 77  1  0
  8 73  1  0
  8 74  1  0
  8 75  1  0
  6 71  1  0
  6 72  1  0
  4 67  1  6
  5 68  1  0
  5 69  1  0
  5 70  1  0
  3 66  1  0
  1 63  1  0
  1 64  1  0
  1 65  1  0
 60132  1  0
 59131  1  0
 58130  1  1
 55128  1  6
 56129  1  0
M  END


  Mrv1533004161523232D          

 62 70  0  0  0  0            999 V2000
   13.5591    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1091    0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8140   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9338   -1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5368   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1102   -1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8063   -1.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3863   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0961   -1.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1412   -3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6384   -2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757   -2.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2756   -2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4659   -1.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984   -3.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9127   -4.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7828   -4.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0878   -4.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4814   -4.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7061   -4.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0027   -4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8389   -5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563   -5.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856   -6.1612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069   -3.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865   -3.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2935   -3.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5523   -3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9513   -3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2275   -2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3595   -2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8432   -1.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -0.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9683   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5417   -1.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0247   -1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199   -2.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7355   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3575   -1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2127   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5030    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9125    1.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    2.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0944    1.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2335    1.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0423    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8609    1.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6575    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4081    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9241    1.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944    2.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2417    2.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6804    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8560    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4599    4.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8496    4.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4983    3.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832   -2.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075   -3.2003    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
  4  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
  4  9  1  0  0  0  0
  8 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
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 17 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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 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
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  1  0  0  0  0
 47 46  1  4  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50  2  1  4  0  0  0
 49 51  1  0  0  0  0
 44 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 52 59  1  0  0  0  0
 59 60  1  0  0  0  0
 31 61  1  0  0  0  0
 28 61  1  0  0  0  0
 13 62  1  0  0  0  0
 10 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0275193

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CO)CCC(O6)(O5)C5CCC(C)(CC(C)C=C(C)C=CC3O2)O5)O4)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3

> <INCHI_KEY>
KJWMGLBVDNMNQW-UHFFFAOYSA-N

> <FORMULA>
C47H70O15

> <MOLECULAR_WEIGHT>
875.062

> <EXACT_MASS>
874.471471554

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
94.05253310432938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
4.355588756000001

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.942625764971098

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.218195136673852

> <JCHEM_PKA_STRONGEST_BASIC>
-3.080587134270674

> <JCHEM_POLAR_SURFACE_AREA>
198.12999999999997

> <JCHEM_REFRACTIVITY>
222.63550000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      25.310   1.774   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.470   0.484   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.786  -0.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.010  -1.979   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.135  -3.030   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.472  -1.868   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.905  -3.253   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.988  -4.465   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      26.313  -3.541   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      24.530  -6.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.121  -5.395   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.592  -4.507   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.168  -5.294   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.048  -4.238   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.403  -2.739   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      21.464  -6.763   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.237  -8.198   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      23.861  -7.990   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      20.697  -8.745   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.565  -7.627   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.118  -8.212   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.805  -9.017   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.366  -9.765   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.892 -10.089   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.507 -11.501   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.813  -7.262   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      17.708  -6.009   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.481  -6.329   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.098  -7.053   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.976  -5.965   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.491  -4.437   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.871  -4.423   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.907  -3.191   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.481  -1.757   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.008  -1.426   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.078  -2.893   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.113  -2.676   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.544  -4.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.440  -1.489   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      15.601  -2.500   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.330  -0.166   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      15.872   1.314   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.770   2.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.452   3.771   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.976   3.548   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      17.236   2.030   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.746   2.323   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.274   2.301   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.761   1.945   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.162   1.314   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.258   3.403   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.736   5.134   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      13.518   4.192   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      16.203   5.602   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      16.531   7.107   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.392   8.143   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.925   7.675   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.786   8.711   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.597   6.170   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      12.130   5.702   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      15.089  -4.788   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      23.161  -5.974   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   18   62                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16   62                                             
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17   10                                                       
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23   26                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24                                                            
CONECT   26   21   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   61                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36   61                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35   31                                                       
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   42   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49    2                                                       
CONECT   51   49                                                            
CONECT   52   44   53   54   59                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   52   60                                                  
CONECT   60   59                                                            
CONECT   61   31   28                                                       
CONECT   62   13   10                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₀O₁₅

Average Mass

875.0620 Da

Monoisotopic Mass

874.47147 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CO)CCC(O6)(O5)C5CCC(C)(CC(C)C=C(C)C=CC3O2)O5)O4)C1O

InChI Identifier

InChI=1S/C47H70O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,27-29,31-40,48,50-51,53H,7-8,11-19,21-25H2,1-6H3

InChI Key

KJWMGLBVDNMNQW-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

Species Name	Source	Reference
Mizuhopecten yessoensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolides and analogues

Sub Class

Pectenotoxins and derivatives

Direct Parent

Pectenotoxins and derivatives

Alternative Parents

Substituents

Pectenotoxin fragment
Ketal
Oxepane
Meta-dioxane
3-furanone
Oxane
Oxolane
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Acetal
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Aldehyde
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Primary alcohol
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	2.22	ALOGPS
logP	4.36	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.22	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	198.13 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	222.64 m³·mol⁻¹	ChemAxon
Polarizability	94.05 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	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

3722616

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione (NP0275193)

MOL for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

3D MOL for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

3D SDF for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

3D-SDF for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

PDB for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

3D PDB for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

SMILES for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

INCHI for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

Structure for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)

3D Structure for NP0275193 (14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-35-(hydroxymethyl)-5,7,9,19,29-pentamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1¹,³⁵.1²,⁵.1²⁰,²⁴.1²⁴,²⁷.1²⁹,³².0¹²,¹⁶]tritetraconta-8,10-diene-18,31-dione)