NP-MRD: Showing NP-Card for Aeruginosol B (NP0007276)

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Record Information

Version

2.0

Created at

2020-12-09 04:06:59 UTC

Updated at

2021-07-15 16:57:09 UTC

NP-MRD ID

NP0007276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aeruginosol B

Provided By

NPAtlas

Description

(2S,4R,5R,7R,10S,11S,14R,15R)-14-[(2S,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-ene-4,5-diol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Aeruginosol B is found in Stropharia aeruginosa. Based on a literature review very few articles have been published on (2S,4R,5R,7R,10S,11S,14R,15R)-14-[(2S,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(17)-ene-4,5-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119503D          

 85 89  0  0  0  0            999 V2000
    8.0054    1.5252    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    0.2964   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0619   -0.9382    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.3577   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    0.2515    0.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1720    1.5205    0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7152    1.2414    0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1231    0.3670   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9763   -0.4611   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1303   -1.4689    0.9530 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7094   -1.9921    1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1783   -1.1142    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3906   -1.6636   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.8048    0.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4354   -1.9529    0.9178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8991   -1.6368    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1724   -0.5382   -0.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5802   -0.4023   -0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3604   -1.5635    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.6518   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930    0.8532   -0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3020    0.6273    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    2.0350    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8943    3.2272   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.8782   -0.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4943    0.6725    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7347    0.8872    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.4126    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    1.2816   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    1.1680   -0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6801    0.1665    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6450    0.6751    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -0.5350   -1.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7918    0.0010   -2.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.8310   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    1.3283    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369    2.4101   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218    1.7361    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -1.0099   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -0.9712    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -1.8220   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -0.1720   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.1314    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.9046   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    2.3394    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    2.2595    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    0.8114    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    1.0211   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -1.0923   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -1.0635    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -2.2862    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -3.0161    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -2.1304    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.9883   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -2.6428   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.8742   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3060   -2.4441    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.7847    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.5293    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.3762    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.8758   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -1.6589    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -2.4826   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4421   -1.2797   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.2984   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560   -0.0710   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193   -1.7164   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052    1.2000   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9686    0.1836    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    2.1792    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    3.4845   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.8196   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    1.7653   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    0.5896    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    0.4344    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    1.9995    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.1517   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    0.9703   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    2.1593   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.1414    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.2903    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.3497    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.5222   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -0.6936   -2.8661 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
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35  5  1  0  0  0  0
 31  9  1  0  0  0  0
 31 12  1  0  0  0  0
 28 14  1  0  0  0  0
 26 17  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
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  5 43  1  1  0  0  0
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  8 48  1  6  0  0  0
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 10 50  1  0  0  0  0
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M  END

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    8.0054    1.5252    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    0.2964   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0619   -0.9382    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.3577   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    0.2515    0.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1720    1.5205    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.2414    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.3670   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9763   -0.4611   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1303   -1.4689    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.9921    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -1.1142    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.5064   -0.8048    0.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.8991   -1.6368    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4943    0.6725    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7347    0.8872    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6801    0.1665    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6450    0.6751    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3065   -1.3762    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.8758   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -1.6589    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -2.4826   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4421   -1.2797   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.2984   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560   -0.0710   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193   -1.7164   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052    1.2000   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9686    0.1836    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    2.1792    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    3.4845   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.8196   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    1.7653   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    0.5896    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    0.4344    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    1.9995    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.1517   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    0.9703   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    2.1593   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.1414    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.2903    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.3497    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.5222   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -0.6936   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
  8 33  1  0
 33 34  1  0
 33 35  1  0
 35  5  1  0
 31  9  1  0
 31 12  1  0
 28 14  1  0
 26 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  6
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  6
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  6
 22 70  1  0
 23 71  1  1
 24 72  1  0
 25 73  1  0
 25 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  6
 34 85  1  0
M  END


  Mrv1652307012119503D          

 85 89  0  0  0  0            999 V2000
    8.0054    1.5252    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    0.2964   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0619   -0.9382    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.3577   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    0.2515    0.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1720    1.5205    0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7152    1.2414    0.5562 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1231    0.3670   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9763   -0.4611   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1303   -1.4689    0.9530 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7094   -1.9921    1.0810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1783   -1.1142    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3906   -1.6636   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.8048    0.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4354   -1.9529    0.9178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8991   -1.6368    0.8231 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1724   -0.5382   -0.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5802   -0.4023   -0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3604   -1.5635    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.6518   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930    0.8532   -0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3020    0.6273    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    2.0350    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8943    3.2272   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.8782   -0.3766 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4943    0.6725    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7347    0.8872    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.4126    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    1.2816   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    1.1680   -0.7514 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6801    0.1665    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6450    0.6751    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -0.5350   -1.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7918    0.0010   -2.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.8310   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    1.3283    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369    2.4101   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218    1.7361    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -1.0099   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -0.9712    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -1.8220   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -0.1720   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.1314    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.9046   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    2.3394    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    2.2595    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    0.8114    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    1.0211   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -1.0923   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -1.0635    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -2.2862    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -3.0161    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -2.1304    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.9883   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -2.6428   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.8742   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.4664    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.4441    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.7847    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.5293    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.3762    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.8758   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -1.6589    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -2.4826   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4421   -1.2797   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.2984   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560   -0.0710   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193   -1.7164   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052    1.2000   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9686    0.1836    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    2.1792    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    3.4845   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.8196   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    1.7653   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    0.5896    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    0.4344    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    1.9995    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.1517   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    0.9703   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    2.1593   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.1414    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.2903    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.3497    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.5222   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -0.6936   -2.8661 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
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 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
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35  5  1  0  0  0  0
 31  9  1  0  0  0  0
 31 12  1  0  0  0  0
 28 14  1  0  0  0  0
 26 17  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  1  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  6  0  0  0
  9 49  1  6  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 13 54  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 57  1  1  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 16 60  1  0  0  0  0
 16 61  1  0  0  0  0
 17 62  1  6  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 21 69  1  6  0  0  0
 22 70  1  0  0  0  0
 23 71  1  1  0  0  0
 24 72  1  0  0  0  0
 25 73  1  0  0  0  0
 25 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 27 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  6  0  0  0
 34 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]3([H])C(=C([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O5/c1-26(2)22-10-9-20-19(28(22,5)16-21(31)24(26)32)13-15-29(6)18(12-14-30(20,29)7)17-8-11-23(27(3,4)34)35-25(17)33/h13,17-18,20-25,31-34H,8-12,14-16H2,1-7H3/t17-,18-,20-,21-,22+,23-,24+,25+,28-,29-,30+/m1/s1

> <INCHI_KEY>
ZCGUUZJOOPGTNS-FDLCNJDLSA-N

> <FORMULA>
C30H50O5

> <MOLECULAR_WEIGHT>
490.725

> <EXACT_MASS>
490.36582471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
58.05121548093727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7R,10S,11S,14R,15R)-14-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene-4,5-diol

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.859391938999999

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.56047838063433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.151569050703523

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0957877093991204

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
137.94710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7R,10S,11S,14R,15R)-14-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene-4,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 85 89  0  0  0  0  0  0  0  0999 V2000
    8.0054    1.5252    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    0.2964   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0619   -0.9382    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.3577   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    0.2515    0.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1720    1.5205    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.2414    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.3670   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9763   -0.4611   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1303   -1.4689    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.9921    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -1.1142    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3906   -1.6636   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.8048    0.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4354   -1.9529    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.6368    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.5382   -0.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5802   -0.4023   -0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3604   -1.5635    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.6518   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930    0.8532   -0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3020    0.6273    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    2.0350    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8943    3.2272   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.8782   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4943    0.6725    0.3558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7347    0.8872    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0347    0.4126    0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3253    1.2816   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    1.1680   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    0.1665    0.2162 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6450    0.6751    1.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2304   -0.5350   -1.0249 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7918    0.0010   -2.1831 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1847   -0.8310   -0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0998    1.3283    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369    2.4101   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218    1.7361    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469   -1.0099   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892   -0.9712    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4661   -1.8220   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953   -0.1720   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    0.1314    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1451    1.9046   -0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5164    2.3394    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2506    2.2595    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7981    0.8114    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8362    1.0211   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703   -1.0923   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5225   -1.0635    1.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287   -2.2862    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6778   -3.0161    0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3707   -2.1304    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.9883   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -2.6428   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.8742   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.4664    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.4441    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.7847    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.5293    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.3762    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.8758   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -1.6589    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -2.4826   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4421   -1.2797   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.2984   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560   -0.0710   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193   -1.7164   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052    1.2000   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9686    0.1836    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    2.1792    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    3.4845   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.8196   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    1.7653   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    0.5896    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851    0.4344    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598    1.9995    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066    2.1517   -0.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132    0.9703   -1.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757    2.1593   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -0.1414    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.2903    1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890    1.3497    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907   -1.5222   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -0.6936   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  6
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  1
 18 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  1
  8 33  1  0
 33 34  1  0
 33 35  1  0
 35  5  1  0
 31  9  1  0
 31 12  1  0
 28 14  1  0
 26 17  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  3 41  1  0
  4 42  1  0
  5 43  1  1
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  6
  9 49  1  6
 10 50  1  0
 10 51  1  0
 11 52  1  0
 11 53  1  0
 13 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  1
 15 58  1  0
 15 59  1  0
 16 60  1  0
 16 61  1  0
 17 62  1  6
 19 63  1  0
 19 64  1  0
 19 65  1  0
 20 66  1  0
 20 67  1  0
 20 68  1  0
 21 69  1  6
 22 70  1  0
 23 71  1  1
 24 72  1  0
 25 73  1  0
 25 74  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 32 81  1  0
 32 82  1  0
 32 83  1  0
 33 84  1  6
 34 85  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.005   1.525   0.304  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.315   0.296  -0.246  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.062  -0.938   0.209  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.340   0.358  -1.617  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.928   0.252   0.342  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.172   1.521   0.142  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.715   1.241   0.556  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.123   0.367  -0.466  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.976  -0.461  -0.149  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.130  -1.469   0.953  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.709  -1.992   1.081  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.178  -1.114   0.227  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.391  -1.664  -1.144  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.506  -0.805   0.853  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.435  -1.953   0.918  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.899  -1.637   0.823  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.172  -0.538  -0.197  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.580  -0.402  -0.598  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.360  -1.563   0.040  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.732  -0.652  -2.112  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.293   0.853  -0.280  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.302   0.627   0.689  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.449   2.035   0.082  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.894   3.227  -0.494  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.991   1.878  -0.377  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.494   0.673   0.356  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.735   0.887   1.829  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.035   0.413   0.196  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.325   1.282  -0.507  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.140   1.168  -0.751  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.680   0.167   0.216  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.645   0.675   1.643  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.230  -0.535  -1.025  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.792   0.001  -2.183  0.00  0.00           O+0
HETATM   35  O   UNK     0       5.185  -0.831  -0.068  0.00  0.00           O+0
HETATM   36  H   UNK     0       9.100   1.328   0.273  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.837   2.410  -0.365  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.722   1.736   1.344  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.047  -1.010  -0.300  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.189  -0.971   1.303  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.466  -1.822  -0.128  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.095  -0.172  -1.949  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.074   0.131   1.456  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.145   1.905  -0.876  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.516   2.339   0.816  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.251   2.260   0.544  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.798   0.811   1.571  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.836   1.021  -1.343  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.770  -1.092  -1.071  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.523  -1.063   1.885  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.829  -2.286   0.626  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.678  -3.016   0.604  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.371  -2.130   2.104  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.044  -0.988  -1.973  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.140  -2.643  -1.185  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.445  -1.874  -1.412  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.258  -0.466   1.907  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.306  -2.444   1.933  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.216  -2.785   0.216  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.459  -2.529   0.476  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.306  -1.376   1.821  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.584  -0.876  -1.105  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.189  -1.659   1.109  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.218  -2.483  -0.551  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.442  -1.280  -0.121  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.792  -0.298  -2.613  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.556  -0.071  -2.536  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.819  -1.716  -2.334  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.905   1.200  -1.170  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.969   0.184   1.484  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.511   2.179   1.179  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.723   3.485  -0.052  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.497   2.820  -0.045  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.026   1.765  -1.472  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.717   0.590   2.180  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.985   0.434   2.483  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.660   2.000   2.015  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.807   2.152  -0.955  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.413   0.970  -1.786  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.576   2.159  -0.487  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.689  -0.141   2.378  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.261   1.290   1.789  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.489   1.350   1.882  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.791  -1.522  -1.340  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.976  -0.694  -2.866  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   39   40   41                                             
CONECT    4    2   42                                                       
CONECT    5    2    6   35   43                                             
CONECT    6    5    7   44   45                                             
CONECT    7    6    8   46   47                                             
CONECT    8    7    9   33   48                                             
CONECT    9    8   10   31   49                                             
CONECT   10    9   11   50   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   11   13   14   31                                             
CONECT   13   12   54   55   56                                             
CONECT   14   12   15   28   57                                             
CONECT   15   14   16   58   59                                             
CONECT   16   15   17   60   61                                             
CONECT   17   16   18   26   62                                             
CONECT   18   17   19   20   21                                             
CONECT   19   18   63   64   65                                             
CONECT   20   18   66   67   68                                             
CONECT   21   18   22   23   69                                             
CONECT   22   21   70                                                       
CONECT   23   21   24   25   71                                             
CONECT   24   23   72                                                       
CONECT   25   23   26   73   74                                             
CONECT   26   25   27   28   17                                             
CONECT   27   26   75   76   77                                             
CONECT   28   26   29   14                                                  
CONECT   29   28   30   78                                                  
CONECT   30   29   31   79   80                                             
CONECT   31   30   32    9   12                                             
CONECT   32   31   81   82   83                                             
CONECT   33    8   34   35   84                                             
CONECT   34   33   85                                                       
CONECT   35   33    5                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   17                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   27                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  178    0
END

RDKit          3D

85 89  0  0  0  0  0  0  0  0999 V2000
    8.0054    1.5252    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3148    0.2964   -0.2463 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0619   -0.9382    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3396    0.3577   -1.6169 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9284    0.2515    0.3416 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1720    1.5205    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7152    1.2414    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1231    0.3670   -0.4662 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9763   -0.4611   -0.1492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1303   -1.4689    0.9530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7094   -1.9921    1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -1.1142    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3906   -1.6636   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5064   -0.8048    0.8528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4354   -1.9529    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.6368    0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1724   -0.5382   -0.1974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5802   -0.4023   -0.5984 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3604   -1.5635    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7325   -0.6518   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2930    0.8532   -0.2802 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.3020    0.6273    0.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4488    2.0350    0.0815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8943    3.2272   -0.4937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9912    1.8782   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7347    0.8872    1.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3707   -2.1304    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -0.9883   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1400   -2.6428   -1.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.8742   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2584   -0.4664    1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060   -2.4441    1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -2.7847    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587   -2.5293    0.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -1.3762    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838   -0.8758   -1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1891   -1.6589    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2179   -2.4826   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4421   -1.2797   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918   -0.2984   -2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5560   -0.0710   -2.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8193   -1.7164   -2.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9052    1.2000   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9686    0.1836    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5114    2.1792    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    3.4845   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966    2.8196   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0260    1.7653   -1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166    0.5896    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6598    1.9995    2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6892   -0.1414    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7907   -1.5222   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9765   -0.6936   -2.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 32 82  1  0
 32 83  1  0
 33 84  1  6
 34 85  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₅

Average Mass

490.7250 Da

Monoisotopic Mass

490.36582 Da

IUPAC Name

(2S,4R,5R,7R,10S,11S,14R,15R)-14-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene-4,5-diol

Traditional Name

(2S,4R,5R,7R,10S,11S,14R,15R)-14-[(2S,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(17)-ene-4,5-diol

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@H]1CCC([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O)[C@H](O)C[C@]5(C)C4=CC[C@]23C)[C@@H](O)O1

InChI Identifier

InChI=1S/C30H50O5/c1-26(2)22-10-9-20-19(28(22,5)16-21(31)24(26)32)13-15-29(6)18(12-14-30(20,29)7)17-8-11-23(27(3,4)34)35-25(17)33/h13,17-18,20-25,31-34H,8-12,14-16H2,1-7H3/t17?,18-,20-,21-,22+,23-,24+,25+,28-,29-,30+/m1/s1

InChI Key

ZCGUUZJOOPGTNS-FDLCNJDLSA-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
Stropharia aeruginosa	NPAtlas	17885840

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
3-hydroxysteroid
14-alpha-methylsteroid
2-hydroxysteroid
Hydroxysteroid
3-beta-hydroxysteroid
Steroid
Oxane
Cyclic alcohol
Tertiary alcohol
Hemiacetal
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.42	ALOGPS
logP	3.86	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.95 m³·mol⁻¹	ChemAxon
Polarizability	58.05 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015978

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438196

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587534

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aeruginosol B (NP0007276)

MOL for NP0007276 (Aeruginosol B)

3D MOL for NP0007276 (Aeruginosol B)

3D SDF for NP0007276 (Aeruginosol B)

3D-SDF for NP0007276 (Aeruginosol B)

PDB for NP0007276 (Aeruginosol B)

3D PDB for NP0007276 (Aeruginosol B)

SMILES for NP0007276 (Aeruginosol B)

INCHI for NP0007276 (Aeruginosol B)

Structure for NP0007276 (Aeruginosol B)

3D Structure for NP0007276 (Aeruginosol B)