NP-MRD: Showing NP-Card for (8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid (NP0308718)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 02:42:40 UTC

Updated at

2022-09-11 02:42:40 UTC

NP-MRD ID

NP0308718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid

Description

(8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid belongs to the class of organic compounds known as pectenotoxins and derivatives. These are a group of poly-ether-lactone toxins. (8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid is found in Mizuhopecten yessoensis. Based on a literature review very few articles have been published on (8Z,10Z)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112204422D          

 63 71  0  0  0  0            999 V2000
    9.4485    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2648    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4401    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7431    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0144   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3236   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630   -0.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7492   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0918   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5147   -3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0563   -4.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8660   -4.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881   -5.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7768   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9411   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0130   -2.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670   -4.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886   -3.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710   -4.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820   -4.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -5.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7998   -4.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3092   -5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -3.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -4.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -4.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -3.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -2.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596   -0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    0.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    2.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -3.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  7  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
  7 12  1  0  0  0  0
 11 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  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 48 58  1  0  0  0  0
 58 59  1  0  0  0  0
 46 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
  2 61  1  0  0  0  0
 35 62  1  0  0  0  0
 32 62  1  0  0  0  0
 16 63  1  0  0  0  0
 13 63  1  0  0  0  0
M  END

     RDKit          3D

131139  0  0  0  0  0  0  0  0999 V2000
    3.5502   -4.9301    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -3.8198   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -3.6425    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2874   -3.2238   -0.5948 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0334   -4.3960   -1.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -2.6215    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204   -3.4202    0.9839 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0943   -3.8673    2.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -4.5797    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6917   -4.6154    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9357   -3.1720    1.4056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7399   -2.5123    1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9663   -2.5352    0.5228 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2739   -3.2024   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064   -2.7511   -1.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0622   -1.9868    0.1708 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4858   -2.1728    0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9261   -2.6896    1.5396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4157   -1.7498   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7198   -0.5249   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794   -0.5329   -0.6092 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4984   -1.2325    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8386    0.9061   -0.6589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6578    1.4795    0.5744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0082    2.8148    0.4759 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4466    3.3936    1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317    2.8024   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9207    1.6749   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4662    1.4735   -2.3988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9670    3.6555   -0.1892 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1165    4.9794    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5599    3.2181    0.0802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0461    3.7235    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    3.6801    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167    4.0928   -0.2945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4427    5.6256   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    6.0549    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    5.3629   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7577    3.8644   -0.7378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4690    3.5195   -1.0579 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6313    3.4258   -1.9247 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0550    3.7921   -1.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    1.9948   -2.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591    1.6775   -3.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    1.0758   -1.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.6050   -0.2062 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3561    0.8354   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114   -0.2563    0.7792 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1536   -0.8235    0.3734 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0787   -1.4880   -0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -1.7719    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735   -1.2285    2.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6701   -0.8862    1.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5930   -0.2519    0.5493 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1028   -1.2097   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1974    0.2569    0.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2513    0.7712   -1.0664 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -1.1869    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -0.8728    0.0274 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299   -1.6369   -1.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436   -2.9356   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    3.7692   -0.8643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2168   -2.4364    1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792   -5.6458   -0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5181   -4.5290    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -5.3746    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -3.8255    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6315   -2.4263   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297   -4.2132   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974   -4.5123   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748   -5.3499   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -2.0863   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.7844    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4591   -3.0721    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9368   -3.9764    3.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402   -4.8614    2.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6606   -4.3216   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -5.5558    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -5.1108    2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4745   -5.2245    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -3.0497    2.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2895   -4.2855   -0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5792   -2.8722   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4022   -3.6021   -1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7717   -2.1835   -1.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1412   -2.3313   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4028   -0.1055   -0.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033    0.0034    0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2056   -0.9344   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571    0.9534   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5693    2.6412    2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7100    4.1525    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4195    3.9537    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3239    3.7739   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1699    2.6230    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381    3.6495   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4242    5.5713   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385    2.1096    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3942    4.7421    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3300    3.0002    2.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    2.6666    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    4.3829    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    6.0090   -1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    5.9934    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425    5.9847    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938    7.1556   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    5.5784   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696    5.7550   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    3.4005    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2562    4.0865   -2.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113    2.9981   -2.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    4.7281   -2.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    3.9832   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4533    1.0880    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    0.7248   -1.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6506    1.8031    0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9698    0.1591    1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4742   -0.9808   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773   -2.0417    3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7357   -0.3586    2.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869   -1.8058    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1336   -0.1953    2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.6331    0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9292   -0.8220   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2138   -1.2475   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7247   -2.2280   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    1.0363    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0503    1.7437   -0.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -1.0868    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457   -1.0749   -2.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7254   -3.3704   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
 55 54  1  0
 54 53  1  0
 53 52  1  0
 52 51  1  0
 51 49  1  0
 49 50  1  6
 49 48  1  0
 48 47  1  0
 47 46  1  0
 46 45  1  0
 45 43  1  0
 43 44  2  0
 43 41  1  0
 41 42  1  0
 41 39  1  0
 39 38  1  0
 38 37  1  0
 37 36  1  0
 35 36  1  1
 35 34  1  0
 34 33  1  0
 33 32  1  0
 32 62  1  0
 32 30  1  0
 30 31  1  0
 30 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  2  0
 28 23  1  0
 23 24  1  0
 23 21  1  0
 21 20  1  0
 20 16  1  0
 16 15  1  0
 15 14  1  0
 13 14  1  6
 13 63  1  0
 13 22  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 61  1  0
 61 60  2  0
 60 59  1  0
 59 58  1  0
  7 12  1  0
 16 17  1  1
 17 19  1  0
 17 18  2  0
 35 40  1  0
 49 56  1  0
 56 57  1  0
 56 54  1  0
 58 48  1  0
 59 46  1  0
 40 39  1  0
 62 35  1  0
 24 25  1  0
 22 21  1  0
 12 11  1  0
 63 16  1  0
 55124  1  0
 55125  1  0
 55126  1  0
 54123  1  1
 53121  1  0
 53122  1  0
 52119  1  0
 52120  1  0
 50118  1  0
 48117  1  1
 47115  1  0
 47116  1  0
 46114  1  1
 41110  1  6
 42111  1  0
 42112  1  0
 42113  1  0
 39109  1  1
 38107  1  0
 38108  1  0
 37105  1  0
 37106  1  0
 36103  1  0
 36104  1  0
 34101  1  0
 34102  1  0
 33 99  1  0
 33100  1  0
 32 98  1  1
 30 96  1  6
 31 97  1  0
 26 91  1  0
 26 92  1  0
 26 93  1  0
 27 94  1  0
 27 95  1  0
 23 90  1  6
 21 89  1  6
 20 87  1  0
 20 88  1  0
 15 84  1  0
 15 85  1  0
 14 82  1  0
 14 83  1  0
 11 81  1  1
 10 79  1  0
 10 80  1  0
  9 77  1  0
  9 78  1  0
  8 74  1  0
  8 75  1  0
  8 76  1  0
  6 72  1  0
  6 73  1  0
  4 68  1  6
  5 69  1  0
  5 70  1  0
  5 71  1  0
  3 67  1  0
  1 64  1  0
  1 65  1  0
  1 66  1  0
 61131  1  0
 60130  1  0
 59129  1  1
 19 86  1  0
 56127  1  1
 57128  1  0
M  END


  Mrv1652309112204422D          

 63 71  0  0  0  0            999 V2000
    9.4485    2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4387    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2648    1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    0.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4401    1.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7431    0.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0144   -0.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7969   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3236   -0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5453   -1.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3863   -1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6630   -0.8684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7492   -2.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6201   -2.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0918   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5147   -3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0563   -4.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8660   -4.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7881   -5.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7768   -4.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9411   -3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0130   -2.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0670   -4.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886   -3.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5710   -4.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0820   -4.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9602   -5.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7998   -4.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3092   -5.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6692   -4.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010   -3.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7547   -3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465   -4.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820   -4.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234   -3.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949   -3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7461   -3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -2.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7588   -2.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061   -3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1316   -1.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106   -2.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3596   -0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5349   -0.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7682    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1857    1.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775    0.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8146    2.0718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608    2.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800    1.2813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6202    1.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0615    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170   -3.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0920   -3.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  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
  7  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
  7 12  1  0  0  0  0
 11 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  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 49 56  1  0  0  0  0
 56 57  1  0  0  0  0
 48 58  1  0  0  0  0
 58 59  1  0  0  0  0
 46 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
  2 61  1  0  0  0  0
 35 62  1  0  0  0  0
 32 62  1  0  0  0  0
 16 63  1  0  0  0  0
 13 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0308718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCOC(O)(C2CC3OC(=O)C(C)C4CCCC5(CCC(O5)C(O)C5(C)CC(=O)C(O5)C5CC6(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(\C)/C=C\C3O2)O5)C(O)=O)O4)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9-,25-20-

> <INCHI_KEY>
IJSPTHZVVHPQQN-NPZLYWSASA-N

> <FORMULA>
C47H68O16

> <MOLECULAR_WEIGHT>
889.045

> <EXACT_MASS>
888.45073611

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
93.45944143319139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8Z,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

> <JCHEM_LOGP>
4.828052511666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.218226879547325

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.520290689445764

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654784560343347

> <JCHEM_POLAR_SURFACE_AREA>
215.19999999999993

> <JCHEM_REFRACTIVITY>
222.57800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(8Z,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      17.637   3.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.619   2.453   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      19.161   2.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.650   1.778   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.355   3.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.920   0.861   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.427  -0.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.888  -1.117   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.137  -1.508   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.551  -2.996   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.121  -3.116   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      23.638  -1.621   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      23.799  -4.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.424  -4.255   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      26.305  -5.632   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.227  -6.899   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.238  -8.061   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      27.750  -7.766   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      25.738  -9.518   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      23.850  -7.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.290  -7.191   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      22.424  -5.566   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      20.658  -7.761   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      19.205  -7.052   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      17.866  -7.965   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.953  -9.206   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.592  -9.379   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      20.160  -9.247   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      21.111 -10.458   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      16.183  -7.671   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      16.429  -6.151   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.475  -7.417   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.340  -8.537   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.913  -7.975   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.804  -6.379   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.257  -6.947   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.859  -6.158   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.820  -4.625   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.107  -3.816   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      11.675  -4.722   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.750  -4.944   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.838  -6.481   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.446  -3.314   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.900  -3.821   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      11.871  -1.759   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.198  -0.218   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.767   0.351   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.866   1.888   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.680   2.870   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       8.918   1.532   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.854   3.867   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.578   5.382   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       9.127   5.900   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.953   4.904   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.503   5.422   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.230   3.389   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       7.056   2.392   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.358   2.269   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      13.181   0.968   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.556   1.833   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      16.061   2.318   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.472  -6.160   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      24.438  -5.807   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   61                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   22   63                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20   63                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   13                                                       
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28                                                            
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   62                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40   62                                             
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   59                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   58                                                  
CONECT   49   48   50   51   56                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   49   57                                                  
CONECT   57   56                                                            
CONECT   58   48   59                                                       
CONECT   59   58   46   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60    2                                                       
CONECT   62   35   32                                                       
CONECT   63   16   13                                                       
MASTER        0    0    0    0    0    0    0    0   63    0  142    0
END

View in JSmol

Synonyms

Value	Source
(8Z,10Z)-14-(2,3-Dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1,.1,.1,.1,.1,.0,]tritetraconta-8,10-diene-35-carboxylate	Generator

Chemical Formula

C₄₇H₆₈O₁₆

Average Mass

889.0450 Da

Monoisotopic Mass

888.45074 Da

IUPAC Name

(8Z,10E)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1^{1,35}.1^{2,5}.1^{20,24}.1^{24,27}.1^{29,32}.0^{12,16}]tritetraconta-8,10-diene-35-carboxylic acid

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(CCC(O6)(O5)C5CCC(C)(CC(C)\C=C(\C)/C=C\C3O2)O5)C(O)=O)O4)C1O

InChI Identifier

InChI=1S/C47H68O16/c1-25-9-10-31-33(21-36(56-31)47(54)38(49)27(3)13-19-55-47)57-40(51)28(4)30-8-7-14-45(58-30)16-11-32(59-45)39(50)43(6)23-29(48)37(62-43)34-24-44(41(52)53)17-18-46(60-34,63-44)35-12-15-42(5,61-35)22-26(2)20-25/h9-10,20,26-28,30-39,49-50,54H,7-8,11-19,21-24H2,1-6H3,(H,52,53)/b10-9-,25-20-

InChI Key

IJSPTHZVVHPQQN-NPZLYWSASA-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
Dicarboxylic acid or derivatives
3-furanone
Oxane
Oxolane
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Acetal
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aldehyde
Organooxygen 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	4.83	ChemAxon
pKa (Strongest Acidic)	3.52	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	215.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	222.58 m³·mol⁻¹	ChemAxon
Polarizability	93.46 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

4741292

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5904579

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid (NP0308718)

MOL for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

3D MOL for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

3D SDF for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

3D-SDF for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

PDB for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

3D PDB for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

SMILES for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

INCHI for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

Structure for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)

3D Structure for NP0308718 ((8z,10e)-14-(2,3-dihydroxy-4-methyloxan-2-yl)-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carboxylic acid)