NP-MRD: Showing NP-Card for BK223 C (NP0022897)

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Record Information

Version

2.0

Created at

2021-01-06 08:03:17 UTC

Updated at

2021-07-15 17:40:17 UTC

NP-MRD ID

NP0022897

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BK223 C

Provided By

NPAtlas

Description

BK223 C is found in Halorosellinia oceanica, Penicillium and Talaromyces verruculosus. Based on a literature review very few articles have been published on (4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0¹⁰,¹⁵]Dotriaconta-1(32),10,12,14,28,30-hexaene-2,6,16,20,24-pentone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108123D          

 84 86  0  0  0  0            999 V2000
    1.0226   -4.8789   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.7940   -0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7657   -2.4788   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6676   -2.3897   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -3.2193   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.4394   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -1.1964   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1732   -2.3505    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.0007    0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6256    0.9446    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.8305    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    1.6603    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    1.5061    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.6471    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    2.7948   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    3.7988   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    1.9467   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    2.1596   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    2.3176   -2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.1932   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    3.1552   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4182    3.3681    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    2.6219   -0.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6872    2.8505   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    3.6627   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    2.1990   -1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    2.2514   -0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6587    3.1711    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.8518    0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4925    0.3823   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683    1.2357   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    0.9380   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611    1.8551   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -0.2588   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -1.1498   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -2.3277   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.8220   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -1.7690   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -2.3060   -2.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.0255   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.5797    1.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2924   -2.1079    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -2.1952    2.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9224   -3.3408    2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -3.5573    3.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -4.0476    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -5.3187   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -5.7274    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -4.5267   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -3.7669   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.3559    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.6584   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -0.9350   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -3.2819   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.4376    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -2.2048    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.5036    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -0.3672    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642    0.0500    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0406    2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    3.3056   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    4.0811   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    4.1332   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    4.2222    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    3.7269    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    2.5209    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.1563    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    1.5526    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    2.6374   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.6955    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    4.1200    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.4839    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.9002    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.2356    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    2.1871    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    2.5489   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -0.5214   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -3.0582   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.6889    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -2.1271    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -2.8322    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -1.1314    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.0065    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -1.2638    1.7127 H   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  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46  2  1  0  0  0  0
 17 10  1  0  0  0  0
 37 30  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  6  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  7 53  1  6  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
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 21 63  1  6  0  0  0
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 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
M  END

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
    1.0226   -4.8789   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.7940   -0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7657   -2.4788   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -2.3897   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -3.2193   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.4394   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -1.1964   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1732   -2.3505    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.0007    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.9446    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.8305    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    1.6603    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    1.5061    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.6471    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    2.7948   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    3.7988   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    1.9467   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    2.1596   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    2.3176   -2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.1932   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    3.1552   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4182    3.3681    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    2.6219   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6872    2.8505   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    3.6627   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    2.1990   -1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    2.2514   -0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6587    3.1711    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.8518    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    0.3823   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683    1.2357   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    0.9380   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611    1.8551   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -0.2588   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -1.1498   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4005   -3.5573    3.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -4.0476    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -5.3187   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -5.7274    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -4.5267   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7012   -2.4376    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -2.2048    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.5036    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -0.3672    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642    0.0500    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0406    2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    3.3056   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    4.0811   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    4.1332   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    4.2222    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    3.7269    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    2.5209    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.1563    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    1.5526    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    2.6374   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.6955    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    4.1200    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.4839    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.9002    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.2356    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    2.1871    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    2.5489   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -0.5214   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -3.0582   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.6889    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -2.1271    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -2.8322    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -1.1314    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.0065    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -1.2638    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46  2  1  0
 17 10  1  0
 37 30  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  6
  3 51  1  0
  3 52  1  0
  7 53  1  6
  8 54  1  0
  8 55  1  0
  8 56  1  0
  9 57  1  0
  9 58  1  0
 11 59  1  0
 13 60  1  0
 14 61  1  0
 16 62  1  0
 21 63  1  6
 22 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  0
 23 68  1  0
 27 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 33 76  1  0
 34 77  1  0
 36 78  1  0
 41 79  1  6
 42 80  1  0
 42 81  1  0
 42 82  1  0
 43 83  1  0
 43 84  1  0
M  END


  Mrv1652307042108123D          

 84 86  0  0  0  0            999 V2000
    1.0226   -4.8789   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.7940   -0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7657   -2.4788   -0.1766 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6676   -2.3897   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -3.2193   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.4394   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -1.1964   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1732   -2.3505    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.0007    0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6256    0.9446    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.8305    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    1.6603    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    1.5061    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.6471    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    2.7948   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    3.7988   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    1.9467   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    2.1596   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    2.3176   -2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.1932   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    3.1552   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4182    3.3681    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    2.6219   -0.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6872    2.8505   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    3.6627   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    2.1990   -1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    2.2514   -0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6587    3.1711    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.8518    0.2646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4925    0.3823   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683    1.2357   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    0.9380   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611    1.8551   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -0.2588   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -1.1498   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -2.3277   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.8220   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -1.7690   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -2.3060   -2.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.0255   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.5797    1.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2924   -2.1079    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -2.1952    2.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9224   -3.3408    2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -3.5573    3.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -4.0476    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -5.3187   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -5.7274    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -4.5267   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -3.7669   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.3559    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.6584   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -0.9350   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -3.2819   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.4376    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -2.2048    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.5036    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -0.3672    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642    0.0500    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0406    2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    3.3056   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    4.0811   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    4.1332   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    4.2222    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    3.7269    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    2.5209    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.1563    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    1.5526    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    2.6374   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.6955    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    4.1200    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.4839    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.9002    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.2356    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    2.1871    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    2.5489   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -0.5214   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -3.0582   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.6889    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -2.1271    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -2.8322    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -1.1314    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.0065    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -1.2638    1.7127 H   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  2  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46  2  1  0  0  0  0
 17 10  1  0  0  0  0
 37 30  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  6  0  0  0
  3 51  1  0  0  0  0
  3 52  1  0  0  0  0
  7 53  1  6  0  0  0
  8 54  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 11 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 61  1  0  0  0  0
 16 62  1  0  0  0  0
 21 63  1  6  0  0  0
 22 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 27 69  1  6  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 31 75  1  0  0  0  0
 33 76  1  0  0  0  0
 34 77  1  0  0  0  0
 36 78  1  0  0  0  0
 41 79  1  6  0  0  0
 42 80  1  0  0  0  0
 42 81  1  0  0  0  0
 42 82  1  0  0  0  0
 43 83  1  0  0  0  0
 43 84  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0022897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=C1[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C1=C(O[H])C([H])=C(O[H])C([H])=C1C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC(=O)C([H])([H])[C@]([H])(OC2=O)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O14/c1-15-6-20-11-22(33)13-24(35)29(20)31(40)45-18(4)9-27(38)43-16(2)7-21-12-23(34)14-25(36)30(21)32(41)46-19(5)10-28(39)44-17(3)8-26(37)42-15/h11-19,33-36H,6-10H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1

> <INCHI_KEY>
ZIOHDYUFQITWAX-FVVUREQNSA-N

> <FORMULA>
C32H38O14

> <MOLECULAR_WEIGHT>
646.642

> <EXACT_MASS>
646.226155904

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
64.3119030157886

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0^{10,15}]dotriaconta-1(32),10,12,14,28,30-hexaene-2,6,16,20,24-pentone

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
5.784506711333332

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.79865369968548

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.208735996021693

> <JCHEM_PKA_STRONGEST_BASIC>
-4.010512219744915

> <JCHEM_POLAR_SURFACE_AREA>
212.42

> <JCHEM_REFRACTIVITY>
159.46270000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0^{10,15}]dotriaconta-1(32),10,12,14,28,30-hexaene-2,6,16,20,24-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 86  0  0  0  0  0  0  0  0999 V2000
    1.0226   -4.8789   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.7940   -0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7657   -2.4788   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -2.3897   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -3.2193   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.4394   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -1.1964   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1732   -2.3505    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.0007    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.9446    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.8305    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    1.6603    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    1.5061    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8979    3.7988   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6156    2.1596   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    2.3176   -2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6872    2.8505   -1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    3.6627   -2.1688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    2.1990   -1.2388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9004    2.2514   -0.2842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6587    3.1711    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2216    0.8518    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    0.3823   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5683    1.2357   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8002    0.9380   -0.8217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8611    1.8551   -0.6914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9410   -0.2588   -1.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8590   -1.1498   -1.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -2.3277   -2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224   -0.8220   -1.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -1.7690   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095   -2.3060   -2.3293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7016   -2.0255   -0.1105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -2.5797    1.1290 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2924   -2.1079    1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -2.1952    2.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224   -3.3408    2.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -3.5573    3.2622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896   -4.0476    1.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8557   -5.3187   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -5.7274    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -4.5267   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -3.7669   -0.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3751   -2.3559    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196   -1.6584   -0.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5652   -0.9350   -1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105   -3.2819   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -2.4376    1.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720   -2.2048    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    0.5036    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4980   -0.3672    1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6642    0.0500    1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.0406    2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    3.3056   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2641    4.0811   -2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4949    4.1332   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    4.2222    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    3.7269    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    2.5209    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.1563    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    1.5526    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    2.6374   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.6955    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    4.1200    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.4839    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    0.9002    1.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3484    0.2356    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4687    2.1871    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9739    2.5489   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8917   -0.5214   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4757   -3.0582   -2.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -3.6889    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1306   -2.1271    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5664   -2.8322    2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188   -1.1314    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3269   -2.0065    3.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4036   -1.2638    1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
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 12 13  1  0
 12 14  2  0
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 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
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 21 23  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
 37 38  1  0
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 38 40  1  0
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 46  2  1  0
 17 10  1  0
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  1 47  1  0
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  2 50  1  6
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  7 53  1  6
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 33 76  1  0
 34 77  1  0
 36 78  1  0
 41 79  1  6
 42 80  1  0
 42 81  1  0
 42 82  1  0
 43 83  1  0
 43 84  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.023  -4.879  -0.486  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.027  -3.794  -0.133  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.766  -2.479  -0.177  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.668  -2.390  -1.353  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.489  -3.219  -2.284  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.630  -1.439  -1.383  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.704  -1.196  -0.540  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.173  -2.350   0.277  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.494   0.001   0.365  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.626   0.945   0.219  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.698   0.831   1.078  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.795   1.660   1.003  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.868   1.506   1.902  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.866   2.647   0.057  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.792   2.795  -0.837  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.898   3.799  -1.774  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.688   1.947  -0.748  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.616   2.160  -1.717  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.000   2.318  -2.934  0.00  0.00           O+0
HETATM   20  O   UNK     0       2.255   2.193  -1.371  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.670   3.155  -0.522  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.418   3.368   0.755  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.282   2.622  -0.155  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.687   2.850  -1.257  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.324   3.663  -2.169  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.883   2.199  -1.239  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.900   2.251  -0.284  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.659   3.171   0.863  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.222   0.852   0.265  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.492   0.382  -0.369  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.568   1.236  -0.275  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.800   0.938  -0.822  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.861   1.855  -0.691  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.941  -0.259  -1.480  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.859  -1.150  -1.591  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.086  -2.328  -2.266  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.622  -0.822  -1.027  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.521  -1.769  -1.168  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.410  -2.306  -2.329  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.702  -2.026  -0.111  0.00  0.00           O+0
HETATM   41  C   UNK     0      -2.984  -2.580   1.129  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.292  -2.108   1.726  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.877  -2.195   2.086  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.922  -3.341   2.139  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.401  -3.557   3.262  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.690  -4.048   1.014  0.00  0.00           O+0
HETATM   47  H   UNK     0       0.856  -5.319  -1.490  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.912  -5.727   0.230  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.064  -4.527  -0.440  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.701  -3.767  -0.998  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.375  -2.356   0.733  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.020  -1.658  -0.165  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.565  -0.935  -1.228  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.111  -3.282  -0.323  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.701  -2.438   1.275  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.272  -2.205   0.477  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.538   0.504   0.178  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.498  -0.367   1.431  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.664   0.050   1.842  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.801   2.041   2.759  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.716   3.306  -0.015  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.264   4.081  -2.473  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.495   4.133  -0.991  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.896   4.222   1.280  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.451   3.727   0.595  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.352   2.521   1.459  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.002   3.156   0.775  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.370   1.553   0.116  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.811   2.637  -0.830  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.153   2.696   1.725  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.181   4.120   0.543  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.671   3.484   1.255  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.297   0.900   1.376  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.348   0.236   0.008  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.469   2.187   0.246  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.974   2.549  -1.404  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.892  -0.521  -1.919  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.476  -3.058  -2.423  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.043  -3.689   1.130  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.131  -2.127   1.034  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.566  -2.832   2.550  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.219  -1.131   2.232  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.327  -2.006   3.089  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.404  -1.264   1.713  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3   46   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9   53                                             
CONECT    8    7   54   55   56                                             
CONECT    9    7   10   57   58                                             
CONECT   10    9   11   17                                                  
CONECT   11   10   12   59                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   60                                                       
CONECT   14   12   15   61                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   62                                                       
CONECT   17   15   18   10                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23   63                                             
CONECT   22   21   64   65   66                                             
CONECT   23   21   24   67   68                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   69                                             
CONECT   28   27   70   71   72                                             
CONECT   29   27   30   73   74                                             
CONECT   30   29   31   37                                                  
CONECT   31   30   32   75                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   76                                                       
CONECT   34   32   35   77                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35   78                                                       
CONECT   37   35   38   30                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43   79                                             
CONECT   42   41   80   81   82                                             
CONECT   43   41   44   83   84                                             
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    2                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    7                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   11                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   16                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   36                                                            
CONECT   79   41                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   42                                                            
CONECT   83   43                                                            
CONECT   84   43                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  172    0
END

RDKit          3D

84 86  0  0  0  0  0  0  0  0999 V2000
    1.0226   -4.8789   -0.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273   -3.7940   -0.1332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7657   -2.4788   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6676   -2.3897   -1.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -3.2193   -2.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -1.4394   -1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -1.1964   -0.5396 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1732   -2.3505    0.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939    0.0007    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6256    0.9446    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    0.8305    1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7952    1.6603    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    1.5061    1.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    2.6471    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922    2.7948   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8979    3.7988   -1.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879    1.9467   -0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    2.1596   -1.7166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9999    2.3176   -2.9340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2545    2.1932   -1.3706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    3.1552   -0.5222 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4182    3.3681    0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    2.6219   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8010    2.0406    2.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    3.3056   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4506    3.7269    0.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    2.5209    1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    3.1563    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    1.5526    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108    2.6374   -0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1530    2.6955    1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813    4.1200    0.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6706    3.4839    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
BK223-C	MeSH

Chemical Formula

C₃₂H₃₈O₁₄

Average Mass

646.6420 Da

Monoisotopic Mass

646.22616 Da

IUPAC Name

(4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0^{10,15}]dotriaconta-1(32),10,12,14,28,30-hexaene-2,6,16,20,24-pentone

Traditional Name

(4R,8R,18R,22R,26R)-12,14,30,32-tetrahydroxy-4,8,18,22,26-pentamethyl-3,7,17,21,25-pentaoxatricyclo[26.4.0.0^{10,15}]dotriaconta-1(32),10,12,14,28,30-hexaene-2,6,16,20,24-pentone

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC2=CC(O)=CC(O)=C2C(=O)O[C@H](C)CC(=O)O[C@H](C)CC2=CC(O)=CC(O)=C2C(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)O1

InChI Identifier

InChI=1S/C32H38O14/c1-15-6-20-11-22(33)13-24(35)29(20)31(40)45-18(4)9-27(38)43-16(2)7-21-12-23(34)14-25(36)30(21)32(41)46-19(5)10-28(39)44-17(3)8-26(37)42-15/h11-19,33-36H,6-10H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1

InChI Key

ZIOHDYUFQITWAX-FVVUREQNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Halorosellinia oceanica	LOTUS Database	35616633
Penicillium	NPAtlas	8360106
Talaromyces verruculosus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.12	ALOGPS
logP	5.78	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.21	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	212.42 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	159.46 m³·mol⁻¹	ChemAxon
Polarizability	64.31 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA006574

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

171068

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

197615

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for BK223 C (NP0022897)

MOL for NP0022897 (BK223 C)

3D MOL for NP0022897 (BK223 C)

3D SDF for NP0022897 (BK223 C)

3D-SDF for NP0022897 (BK223 C)

PDB for NP0022897 (BK223 C)

3D PDB for NP0022897 (BK223 C)

SMILES for NP0022897 (BK223 C)

INCHI for NP0022897 (BK223 C)

Structure for NP0022897 (BK223 C)

3D Structure for NP0022897 (BK223 C)