NP-MRD: Showing NP-Card for 3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one (NP0015762)

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Record Information

Version

2.0

Created at

2021-01-06 00:56:23 UTC

Updated at

2021-07-15 17:20:52 UTC

NP-MRD ID

NP0015762

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one

Provided By

NPAtlas

Description

3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one is found in Flammulina velutipes. Based on a literature review very few articles have been published on (1S,2S,5S,7S,11R,14R,15R)-1,5-dihydroxy-14-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107123D          

 77 80  0  0  0  0            999 V2000
   -1.8413    2.0567   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.5530   -1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5897    0.5736   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.2335   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    0.2819    0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8697    1.2102    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3702    2.4743    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -1.0765    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6020   -0.9029    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -1.5887    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -1.9925   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.0232   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186   -1.4534   -0.3694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2147   -2.1264   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5608   -1.0172    0.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0092   -1.0917    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.0805   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.0341   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.9023   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.9793    0.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2532   -0.8331   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9491    0.2408    0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1908    0.4935    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    1.5178    0.8470 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7831    1.2267    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0566    0.3351    0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1456    0.9941   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.1058    0.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8102   -0.2943    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.2928    0.8223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7473    1.3834   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1349    0.1142   -0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5794   -0.2207   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    2.6254   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    2.3558   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    2.2435   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.0221   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    0.8915   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -0.0669    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    0.6486   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    0.8897    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412    1.3231    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    3.0704    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9437   -0.1341   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -1.8615    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -0.5374    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -1.0443    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937   -1.5580    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -2.6689    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -1.6598   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    0.5081    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -1.8977   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.6839    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3945   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.9858    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -0.8748    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.8985   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -1.2586    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -1.8004    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.7101   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -0.0998    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980    0.9774    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    2.1516    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518    2.0941   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.6382    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    2.1538    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.6059   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.8760   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    2.1065   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -1.2578    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.4574    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    2.2100    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    2.0620    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.9033   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.8067   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.8131   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.6810   -2.7022 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 12  1  0  0  0  0
 32 15  1  0  0  0  0
 28 16  1  0  0  0  0
 26 20  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  6  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  1  0  0  0
 13 52  1  0  0  0  0
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 15 56  1  1  0  0  0
 17 57  1  0  0  0  0
 20 58  1  1  0  0  0
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 21 60  1  0  0  0  0
 22 61  1  1  0  0  0
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 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
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 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -1.8413    2.0567   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.5530   -1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5897    0.5736   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.2335   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    0.2819    0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8697    1.2102    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    2.4743    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -1.0765    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6020   -0.9029    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -1.5887    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -1.9925   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.0232   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186   -1.4534   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -2.1264   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.0172    0.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0092   -1.0917    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.0805   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.0341   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.9023   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.9793    0.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2532   -0.8331   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    0.2408    0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1908    0.4935    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    1.5178    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1456    0.9941   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5794   -0.2207   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5950    2.3558   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    2.2435   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.0221   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    0.8915   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -0.0669    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9412    1.3231    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    3.0704    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9437   -0.1341   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -1.8615    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -0.5374    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8232   -1.2586    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -1.8004    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.7101   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -0.0998    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980    0.9774    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    2.1516    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518    2.0941   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.6382    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    2.1538    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.6059   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.8760   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    2.1065   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -1.2578    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.4574    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    2.2100    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    2.0620    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.9033   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.8067   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.8131   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.6810   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  6
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 17 57  1  0
 20 58  1  1
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
M  END

  Mrv1652307042107123D          

 77 80  0  0  0  0            999 V2000
   -1.8413    2.0567   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.5530   -1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5897    0.5736   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.2335   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    0.2819    0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8697    1.2102    1.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3702    2.4743    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -1.0765    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6020   -0.9029    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -1.5887    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -1.9925   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.0232   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186   -1.4534   -0.3694 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2147   -2.1264   -0.4118 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5608   -1.0172    0.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0092   -1.0917    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.0805   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.0341   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.9023   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.9793    0.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2532   -0.8331   -0.0128 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9491    0.2408    0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1908    0.4935    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    1.5178    0.8470 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7831    1.2267    1.3433 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0566    0.3351    0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1456    0.9941   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.1058    0.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8102   -0.2943    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.2928    0.8223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7473    1.3834   -0.2316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1349    0.1142   -0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5794   -0.2207   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    2.6254   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    2.3558   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    2.2435   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.0221   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    0.8915   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -0.0669    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    0.6486   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    0.8897    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412    1.3231    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    3.0704    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9437   -0.1341   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -1.8615    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -0.5374    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -1.0443    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937   -1.5580    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -2.6689    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -1.6598   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    0.5081    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -1.8977   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.6839    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3945   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.9858    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -0.8748    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.8985   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -1.2586    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -1.8004    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.7101   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -0.0998    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980    0.9774    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    2.1516    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518    2.0941   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.6382    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    2.1538    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.6059   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.8760   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    2.1065   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -1.2578    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.4574    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    2.2100    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    2.0620    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.9033   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.8067   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.8131   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.6810   -2.7022 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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 12  1  0  0  0  0
 32 15  1  0  0  0  0
 28 16  1  0  0  0  0
 26 20  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  6  0  0  0
  3 38  1  0  0  0  0
  4 39  1  0  0  0  0
  5 40  1  6  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
 10 47  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 51  1  1  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  1  0  0  0
 17 57  1  0  0  0  0
 20 58  1  1  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 61  1  1  0  0  0
 23 62  1  0  0  0  0
 24 63  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
 33 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015762

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]([H])(C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])C3=C([H])C(=O)[C@@]4([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3(O[H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H44O5/c1-17(6-7-18(16-29)25(2,3)32)20-8-9-21-22-15-24(31)23-14-19(30)10-11-27(23,5)28(22,33)13-12-26(20,21)4/h6-7,15,17-21,23,29-30,32-33H,8-14,16H2,1-5H3/b7-6+/t17-,18-,19+,20-,21+,23-,26-,27+,28-/m1/s1

> <INCHI_KEY>
MATNISOMNFTJPH-KWFWYRGISA-N

> <FORMULA>
C28H44O5

> <MOLECULAR_WEIGHT>
460.655

> <EXACT_MASS>
460.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.15511646299723

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,11R,14R,15R)-1,5-dihydroxy-14-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.682805923666665

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.69570142616936

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.712452532849667

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6482779340203546

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
131.88879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,11R,14R,15R)-1,5-dihydroxy-14-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -1.8413    2.0567   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.5530   -1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5897    0.5736   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.2335   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    0.2819    0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8697    1.2102    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    2.4743    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -1.0765    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6020   -0.9029    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -1.5887    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -1.9925   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.0232   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186   -1.4534   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -2.1264   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.0172    0.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0092   -1.0917    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.0805   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.0341   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.9023   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.9793    0.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2532   -0.8331   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    0.2408    0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1908    0.4935    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    1.5178    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    1.2267    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    0.3351    0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1456    0.9941   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.1058    0.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8102   -0.2943    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.2928    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473    1.3834   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1349    0.1142   -0.6995 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5794   -0.2207   -2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0985    2.6254   -0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    2.3558   -2.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    2.2435   -2.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9350    0.0221   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    0.8915   -2.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009   -0.0669    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0384    0.6486   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    0.8897    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9412    1.3231    1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0908    3.0704    0.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9437   -0.1341   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1472   -1.8615    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7877   -0.5374    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6529   -1.0443    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2937   -1.5580    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054   -2.6689    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -1.6598   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    0.5081    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -1.8977   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.6839    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3945   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.9858    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -0.8748    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.8985   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -1.2586    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -1.8004    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.7101   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -0.0998    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980    0.9774    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    2.1516    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518    2.0941   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    0.6382    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2672    2.1538    1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.6059   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1784    0.8760   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196    2.1065   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -1.2578    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.4574    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    2.2100    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598    2.0620    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885    1.9033   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.8067   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.8131   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.6810   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  6
  2 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  1  1
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  6
 32 12  1  0
 32 15  1  0
 28 16  1  0
 26 20  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  6
  3 38  1  0
  4 39  1  0
  5 40  1  6
  6 41  1  0
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 10 48  1  0
 10 49  1  0
 11 50  1  0
 12 51  1  1
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  1
 17 57  1  0
 20 58  1  1
 21 59  1  0
 21 60  1  0
 22 61  1  1
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 29 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  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      -1.841   2.057  -1.894  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.140   0.553  -1.671  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.590   0.574  -1.361  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.070   0.234  -0.201  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.557   0.282   0.022  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.870   1.210   1.200  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.370   2.474   0.843  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.108  -1.077   0.387  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.602  -0.903   0.584  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.540  -1.589   1.677  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.950  -1.992  -0.656  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.355   0.023  -0.537  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.619  -1.453  -0.369  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.215  -2.126  -0.412  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.561  -1.017   0.225  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.009  -1.092   0.177  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.700  -2.080  -0.356  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.148  -2.034  -0.340  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.796  -2.902  -0.960  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.822  -0.979   0.398  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.253  -0.833  -0.013  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.949   0.241   0.786  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.191   0.494   0.205  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.182   1.518   0.847  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.783   1.227   1.343  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.057   0.335   0.326  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.146   0.994  -1.007  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.106   0.821  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.810  -0.294   2.177  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.776   1.293   0.822  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.747   1.383  -0.232  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.135   0.114  -0.700  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.579  -0.221  -2.085  0.00  0.00           C+0
HETATM   34  H   UNK     0      -2.099   2.625  -0.999  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.595   2.356  -2.680  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.864   2.244  -2.310  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.935   0.022  -2.595  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.310   0.892  -2.146  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.501  -0.067   0.660  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.038   0.649  -0.888  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.299   0.890   2.092  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.941   1.323   1.352  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.091   3.070   0.530  0.00  0.00           H+0
HETATM   44  H   UNK     0      -7.944  -0.134  -0.134  0.00  0.00           H+0
HETATM   45  H   UNK     0      -8.147  -1.861   0.478  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.788  -0.537   1.604  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.653  -1.044   2.030  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.294  -1.558   2.512  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.305  -2.669   1.542  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.474  -1.660  -1.418  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.584   0.508   0.439  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.250  -1.898  -1.145  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.036  -1.684   0.642  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.045  -2.394  -1.425  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.251  -2.986   0.268  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.162  -0.875   1.249  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.167  -2.898  -0.790  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.823  -1.259   1.486  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.761  -1.800   0.271  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.422  -0.710  -1.083  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.128  -0.100   1.829  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.798   0.977   0.828  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.661   2.152   1.644  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.152   2.094  -0.080  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.852   0.638   2.289  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.267   2.154   1.563  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.454   0.606  -1.763  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.178   0.876  -1.394  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.020   2.107  -0.864  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.933  -1.258   2.255  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.272   1.457   1.821  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.430   2.210   0.719  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.060   2.062   0.114  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.188   1.903  -1.132  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.148  -0.807  -2.637  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.546  -0.813  -2.081  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.864   0.681  -2.702  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   12   37                                             
CONECT    3    2    4   38                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4    6    8   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6   43                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   47   48   49                                             
CONECT   11    8   50                                                       
CONECT   12    2   13   32   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   13   15   54   55                                             
CONECT   15   14   16   32   56                                             
CONECT   16   15   17   28                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26   58                                             
CONECT   21   20   22   59   60                                             
CONECT   22   21   23   24   61                                             
CONECT   23   22   62                                                       
CONECT   24   22   25   63   64                                             
CONECT   25   24   26   65   66                                             
CONECT   26   25   27   28   20                                             
CONECT   27   26   67   68   69                                             
CONECT   28   26   29   30   16                                             
CONECT   29   28   70                                                       
CONECT   30   28   31   71   72                                             
CONECT   31   30   32   73   74                                             
CONECT   32   31   33   12   15                                             
CONECT   33   32   75   76   77                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   17                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   24                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   33                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -1.8413    2.0567   -1.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.5530   -1.6712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5897    0.5736   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0704    0.2335   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574    0.2819    0.0217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8697    1.2102    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    2.4743    0.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1082   -1.0765    0.3865 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6020   -0.9029    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5405   -1.5887    1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9500   -1.9925   -0.6556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550    0.0232   -0.5369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6186   -1.4534   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2147   -2.1264   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5608   -1.0172    0.2247 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0092   -1.0917    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005   -2.0805   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -2.0341   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7957   -2.9023   -0.9603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8224   -0.9793    0.3977 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2532   -0.8331   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9491    0.2408    0.7857 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1908    0.4935    0.2051 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    1.5178    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7831    1.2267    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    0.3351    0.3263 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1456    0.9941   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.1058    0.8214 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8102   -0.2943    2.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    1.2928    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473    1.3834   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3054   -2.6689    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4744   -1.6598   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842    0.5081    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -1.8977   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -1.6839    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3945   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.9858    0.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -0.8748    1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1667   -2.8985   -0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -1.2586    1.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7608   -1.8004    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215   -0.7101   -1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1283   -0.0998    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7980    0.9774    0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6609    2.1516    1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1518    2.0941   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4540    0.6059   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9328   -1.2578    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2722    1.4574    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    2.2100    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1885    1.9033   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1475   -0.8067   -2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.8131   -2.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8636    0.6810   -2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  8 11  1  6
  2 12  1  0
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  1 35  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₅

Average Mass

460.6550 Da

Monoisotopic Mass

460.31887 Da

IUPAC Name

(1S,2S,5S,7S,11R,14R,15R)-1,5-dihydroxy-14-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

Traditional Name

(1S,2S,5S,7S,11R,14R,15R)-1,5-dihydroxy-14-[(2R,3E,5R)-6-hydroxy-5-(hydroxymethyl)-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C\[C@H](CO)C(C)(C)O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C

InChI Identifier

InChI=1S/C28H44O5/c1-17(6-7-18(16-29)25(2,3)32)20-8-9-21-22-15-24(31)23-14-19(30)10-11-27(23,5)28(22,33)13-12-26(20,21)4/h6-7,15,17-21,23,29-30,32-33H,8-14,16H2,1-5H3/b7-6+/t17-,18-,19+,20-,21+,23-,26-,27+,28-/m1/s1

InChI Key

MATNISOMNFTJPH-KWFWYRGISA-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
Flammulina velutipes	NPAtlas	27684789

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	3.07	ALOGPS
logP	2.68	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	131.89 m³·mol⁻¹	ChemAxon
Polarizability	54.16 Å³	ChemAxon
Number of Rings	4	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

NPA024231

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591389

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one (NP0015762)

MOL for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

3D MOL for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

3D SDF for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

3D-SDF for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

PDB for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

3D PDB for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

SMILES for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

INCHI for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

Structure for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)

3D Structure for NP0015762 (3,9,25-Trihydroxy-24-hydroxymethylergosta-7,22-dien-6-one)