NP-MRD: Showing NP-Card for 3-epi-Dehydrothyrsiferol (NP0024455)

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Record Information

Version

2.0

Created at

2021-06-19 16:49:46 UTC

Updated at

2021-06-29 23:48:48 UTC

NP-MRD ID

NP0024455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-epi-Dehydrothyrsiferol

Provided By

JEOL Database JEOL Logo

Description

3-epi-Dehydrothyrsiferol is found in Laurencia viridis. 3-epi-Dehydrothyrsiferol was first documented in 2002 (Souto, M. L., et al.). Based on a literature review very few articles have been published on (1S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118493D          

 88 91  0  0  0  0            999 V2000
    3.5025   -1.0802   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -0.9445   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.2125    0.2365 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0501    1.3007    0.0161 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8155    2.1467    0.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8007    2.0011   -0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.6572    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7790    4.2689   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    4.4464    0.9542 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4220    5.4963    1.8941 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4958    4.7164    2.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6126    5.5696    3.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0505    6.5996    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    4.6792    3.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    6.2828    2.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    3.8302    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -1.5340   -0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8886   -2.7356    0.5596 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5452   -3.2829    1.0479 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5979   -2.3128    0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7407   -2.6593    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -1.8934    1.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1669   -2.4116    1.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9746   -2.1871    3.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -3.9177    1.6375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7377   -4.4451    1.9241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8120   -3.5703    1.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7989   -3.9350   -0.6600 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210   -2.0740    1.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4651   -1.1429    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -1.7927    3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -1.6364    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -0.3842    1.3462 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3509    0.0511    0.6435 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1610   -0.8546    1.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2465   -0.5899    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.4639    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -0.6636   -2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318   -1.6009   -2.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4667   -0.3832    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -0.6729    0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    1.6131    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.4842   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.7769    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.0964   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    4.1504   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    3.8159   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    5.3382   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    3.8103    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    4.8717    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    5.9032    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.3254    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    4.0811    3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    7.1844    4.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    7.3237    3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    6.1218    5.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    4.0963    4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    5.2835    4.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    3.9868    3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    5.6176    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756   -1.8677   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -2.4483    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -3.5349    0.0657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288   -4.2394    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -3.5216    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -2.4405   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0811   -2.0640    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -1.1428    3.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6579   -2.7936    4.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663   -2.4627    3.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1129   -4.1035    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012   -4.5075    2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8137   -5.4825    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949   -4.4855    3.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8075   -3.9107    1.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5162   -1.4488    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4217   -0.1103    1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0772   -1.0951   -0.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7009   -2.5091    3.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7758   -0.7973    3.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1860   -1.8497    3.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466   -0.1386    2.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.2003    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.0999    0.8758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    0.0225   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1805   -1.0955    2.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179   -0.9092    3.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4371    0.4785    2.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0
 26 25  1  0  0  0  0
 17  2  1  0  0  0  0
 25 23  1  0  0  0  0
  2  1  2  3  0  0  0
 23 32  1  0  0  0  0
  2  3  1  0  0  0  0
 22 21  1  0  0  0  0
  3  4  1  0  0  0  0
 29 27  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7 16  1  0  0  0  0
  7  8  1  6  0  0  0
 11 12  1  0  0  0  0
 16 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 12 14  1  0  0  0  0
 10  9  1  0  0  0  0
 12 15  1  6  0  0  0
 22 33  1  0  0  0  0
 35 36  1  1  0  0  0
 21 20  1  0  0  0  0
 23 24  1  1  0  0  0
 20 35  1  0  0  0  0
 29 30  1  6  0  0  0
 35 34  1  0  0  0  0
 29 31  1  0  0  0  0
 34 33  1  0  0  0  0
 27 28  1  0  0  0  0
 23 22  1  0  0  0  0
 22 67  1  6  0  0  0
  9  7  1  0  0  0  0
 20 66  1  6  0  0  0
 20 19  1  0  0  0  0
  5  6  1  0  0  0  0
 29 32  1  0  0  0  0
 35 37  1  0  0  0  0
 19 18  1  0  0  0  0
 11 53  1  1  0  0  0
 37 17  1  0  0  0  0
 27 26  1  0  0  0  0
 17 61  1  6  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 27 75  1  1  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 25 71  1  0  0  0  0
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 34 84  1  0  0  0  0
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 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 19 64  1  0  0  0  0
 19 65  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
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  5 44  1  1  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
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 30 76  1  0  0  0  0
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 30 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
  6 45  1  0  0  0  0
M  END

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
    3.5025   -1.0802   -2.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0486   -0.9445   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707   -0.2125    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0501    1.3007    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8155    2.1467    0.3809 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8007    2.0011   -0.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    3.6572    0.5585 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7790    4.2689   -0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8797    4.4464    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    5.4963    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    4.7164    2.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6126    5.5696    3.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0505    6.5996    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    4.6792    3.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    6.2828    2.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    3.8302    1.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -1.5340   -0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8886   -2.7356    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5452   -3.2829    1.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979   -2.3128    0.7632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7407   -2.6593    1.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002   -1.8934    1.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1669   -2.4116    1.9377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9746   -2.1871    3.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3341   -3.9177    1.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7377   -4.4451    1.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8120   -3.5703    1.2824 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7989   -3.9350   -0.6600 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.6210   -2.0740    1.6174 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4651   -1.1429    0.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0938   -1.7927    3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2673   -1.6364    1.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6392   -0.3842    1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    0.0511    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -0.8546    1.0102 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2465   -0.5899    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.4639    0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8939    1.6131    0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.4842   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    1.7769    1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    1.0964   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1420    4.1504   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544    3.8159   -0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    5.3382   -0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    3.8103    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    4.8717    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    5.9032    2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.3254    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    4.0811    3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    7.1844    4.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055    7.3237    3.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764    6.1218    5.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    4.0963    4.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461    5.2835    4.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187    3.9868    3.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1756   -1.8677   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192118493D          

 88 91  0  0  0  0            999 V2000
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 29 32  1  0  0  0  0
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  6 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]1(O[C@]([H])(C([H])([H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h20-25,32-33H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,25-,28-,29+,30+/m1/s1

> <INCHI_KEY>
ZAFALSYXVNIPJK-TWUGKJOBSA-N

> <FORMULA>
C30H51BrO6

> <MOLECULAR_WEIGHT>
587.636

> <EXACT_MASS>
586.286902

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
63.01289471928972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.967702700666666

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.490912476577886

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.82602922402495

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939741248413473

> <JCHEM_POLAR_SURFACE_AREA>
77.38000000000001

> <JCHEM_REFRACTIVITY>
148.56189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 88 91  0  0  0  0  0  0  0  0999 V2000
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    2.4220    5.4963    1.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    4.7164    2.6368 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6126    5.5696    3.2809 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0505    6.5996    4.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    4.6792    3.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3288   -4.2394    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6022   -3.5216    2.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -2.4405   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.502  -1.080  -2.066  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.049  -0.945  -0.806  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.871  -0.213   0.237  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.050   1.301   0.016  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.816   2.147   0.381  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.801   2.001  -0.613  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.136   3.657   0.559  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.779   4.269  -0.695  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.880   4.446   0.954  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.422   5.496   1.894  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.496   4.716   2.637  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.613   5.570   3.281  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.051   6.600   4.260  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.639   4.679   3.990  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.312   6.283   2.251  0.00  0.00           O+0
HETATM   16  O   UNK     0       4.075   3.830   1.650  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.718  -1.534  -0.383  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.889  -2.736   0.560  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.545  -3.283   1.048  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.598  -2.313   0.763  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.741  -2.659   1.546  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.900  -1.893   1.165  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.167  -2.412   1.938  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.975  -2.187   3.449  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.334  -3.918   1.638  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.738  -4.445   1.924  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.812  -3.570   1.282  0.00  0.00           C+0
HETATM   28 Br   UNK     0      -6.799  -3.935  -0.660  0.00  0.00          Br+0
HETATM   29  C   UNK     0      -6.621  -2.074   1.617  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.465  -1.143   0.722  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.094  -1.793   3.059  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.267  -1.636   1.434  0.00  0.00           O+0
HETATM   33  C   UNK     0      -2.639  -0.384   1.346  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.351   0.051   0.644  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.161  -0.855   1.010  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.247  -0.590   2.472  0.00  0.00           C+0
HETATM   37  O   UNK     0       0.951  -0.464   0.187  0.00  0.00           O+0
HETATM   38  H   UNK     0       4.458  -0.664  -2.371  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.932  -1.601  -2.829  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.467  -0.383   1.241  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.869  -0.673   0.249  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.894   1.613   0.643  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.336   1.484  -1.026  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.414   1.777   1.333  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.439   1.096  -0.502  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.142   4.150  -1.577  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.754   3.816  -0.901  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.975   5.338  -0.557  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.175   3.810   1.504  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.342   4.872   0.101  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.656   5.903   2.561  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.849   6.325   1.319  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.026   4.081   3.399  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.858   7.184   4.716  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.406   7.324   3.751  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.476   6.122   5.060  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.177   4.096   4.794  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.446   5.284   4.420  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.119   3.987   3.289  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.507   5.618   1.562  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.176  -1.868  -1.277  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.476  -2.448   1.440  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.454  -3.535   0.066  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.329  -4.239   0.555  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.602  -3.522   2.117  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.862  -2.441  -0.297  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.081  -2.064   0.093  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.157  -1.143   3.723  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.658  -2.794   4.047  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.966  -2.463   3.776  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.113  -4.104   0.579  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.601  -4.508   2.202  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.814  -5.482   1.575  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.895  -4.486   3.008  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.808  -3.911   1.590  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.516  -1.449   0.694  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.422  -0.110   1.091  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.077  -1.095  -0.301  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.701  -2.509   3.781  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.776  -0.797   3.389  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.186  -1.850   3.134  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.547  -0.139   2.409  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.480   0.200   0.957  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.127   1.100   0.876  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.504   0.023  -0.444  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.181  -1.095   2.733  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.518  -0.909   3.187  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.437   0.479   2.629  0.00  0.00           H+0
CONECT    1    2   38   39                                                  
CONECT    2   17    1    3                                                  
CONECT    3    2    4   40   41                                             
CONECT    4    3    5   42   43                                             
CONECT    5    4    7    6   44                                             
CONECT    6    5   45                                                       
CONECT    7    5   16    8    9                                             
CONECT    8    7   46   47   48                                             
CONECT    9   10    7   49   50                                             
CONECT   10   11    9   51   52                                             
CONECT   11   12   16   10   53                                             
CONECT   12   11   13   14   15                                             
CONECT   13   12   54   55   56                                             
CONECT   14   12   57   58   59                                             
CONECT   15   12   60                                                       
CONECT   16    7   11                                                       
CONECT   17   18    2   37   61                                             
CONECT   18   17   19   62   63                                             
CONECT   19   20   18   64   65                                             
CONECT   20   21   35   66   19                                             
CONECT   21   22   20                                                       
CONECT   22   21   33   23   67                                             
CONECT   23   25   32   24   22                                             
CONECT   24   23   68   69   70                                             
CONECT   25   26   23   71   72                                             
CONECT   26   25   27   73   74                                             
CONECT   27   29   28   26   75                                             
CONECT   28   27                                                            
CONECT   29   27   30   31   32                                             
CONECT   30   29   76   77   78                                             
CONECT   31   29   79   80   81                                             
CONECT   32   23   29                                                       
CONECT   33   22   34   82   83                                             
CONECT   34   35   33   84   85                                             
CONECT   35   36   20   34   37                                             
CONECT   36   35   86   87   88                                             
CONECT   37   35   17                                                       
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   13                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   24                                                            
CONECT   69   24                                                            
CONECT   70   24                                                            
CONECT   71   25                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   30                                                            
CONECT   79   31                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  182    0
END

RDKit          3D

88 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₁BrO₆

Average Mass

587.6360 Da

Monoisotopic Mass

586.28690 Da

IUPAC Name

(1S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-octahydropyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol

Traditional Name

(1S)-4-[(2R,4aR,6R,8aS)-6-[(2S,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-8a-methyl-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pent-4-en-1-ol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])[C@]1([H])O[C@@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[C@]2([H])C([H])([H])C1([H])[H])[C@]1(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(Br)C([H])([H])C1([H])[H])C([H])([H])[H])[C@@]1(O[C@]([H])(C([H])([H])C1([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H51BrO6/c1-19(9-11-22(32)28(6)17-14-23(36-28)26(2,3)33)20-10-12-24-29(7,35-20)18-15-25(34-24)30(8)16-13-21(31)27(4,5)37-30/h20-25,32-33H,1,9-18H2,2-8H3/t20-,21+,22+,23-,24-,25-,28-,29+,30+/m1/s1

InChI Key

ZAFALSYXVNIPJK-TWUGKJOBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laurencia viridis	JEOL database	Souto, M. L., et al, Tetrahedron 58, 8119 (2002)

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	5.08	ALOGPS
logP	4.97	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.83	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.38 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	148.56 m³·mol⁻¹	ChemAxon
Polarizability	63.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29213159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101201093

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Souto, M. L., et al. (2002). Souto, M. L., et al, Tetrahedron 58, 8119 (2002). Tetrahedron.

Showing NP-Card for 3-epi-Dehydrothyrsiferol (NP0024455)

MOL for NP0024455 (3-epi-Dehydrothyrsiferol)

3D MOL for NP0024455 (3-epi-Dehydrothyrsiferol)

3D SDF for NP0024455 (3-epi-Dehydrothyrsiferol)

3D-SDF for NP0024455 (3-epi-Dehydrothyrsiferol)

PDB for NP0024455 (3-epi-Dehydrothyrsiferol)

3D PDB for NP0024455 (3-epi-Dehydrothyrsiferol)

SMILES for NP0024455 (3-epi-Dehydrothyrsiferol)

INCHI for NP0024455 (3-epi-Dehydrothyrsiferol)

Structure for NP0024455 (3-epi-Dehydrothyrsiferol)

3D Structure for NP0024455 (3-epi-Dehydrothyrsiferol)