NP-MRD: Showing NP-Card for 16-Epihydroxydehydrothyrsiferol (NP0025364)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 17:30:19 UTC

Updated at

2021-06-29 23:50:16 UTC

NP-MRD ID

NP0025364

Secondary Accession Numbers

None

Natural Product Identification

Common Name

16-Epihydroxydehydrothyrsiferol

Provided By

JEOL Database JEOL Logo

Description

16-Epihydroxydehydrothyrsiferol is found in Laurencia and Laurencia viridis. 16-Epihydroxydehydrothyrsiferol was first documented in 2001 (Manriquez, C. P., et al.). Based on a literature review very few articles have been published on CHEMBL23161.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119303D          

 89 92  0  0  0  0            999 V2000
   -2.0952   -0.1045    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.4714    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.8876    1.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7271   -1.8360    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -2.9718    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8888   -4.3928    0.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4978   -4.4406    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -5.5368   -0.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9684   -6.8899    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -5.6260    0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7723   -6.0890   -0.9795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9296   -5.3572   -2.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9035   -5.9501   -3.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2500   -7.3334   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -5.9910   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -5.0742   -4.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -5.3073   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.5199    2.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759    0.3244    2.8192 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8337    1.0191    2.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4527    2.4733    1.8894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5201    3.1908    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    4.6082    1.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5110    5.3774    0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7581    4.9645   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    5.0206    1.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8971    5.9857    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4131    7.4116    1.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9351    8.6283    1.4275 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    7.7766    0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    9.0543    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    8.0210   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    6.7755    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    4.9250    0.5028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2138    4.0592    0.9971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586    2.5622    1.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3353    2.0385   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    1.8920    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.9019    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.7697   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -2.1880    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.7651    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.8913    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -2.7900   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -4.5583    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.6001   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -7.1199    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -7.7069   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -6.9031   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -6.3020    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -4.6538    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -5.8388   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -7.1755   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -4.3095   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -7.6669   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -7.3113   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -8.0876   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -6.6805   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -6.3013   -5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -4.9948   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -4.9176   -3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.3574    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.7721    3.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.7280    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.9639    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    0.5207    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    2.9087    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    4.9349    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    5.2411   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    5.4500   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.8803   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    5.0580    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    3.9953    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    5.7329    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    5.8659    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    7.5053    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    9.2756    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    9.9305    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    8.9205    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.9804   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    9.0001   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    7.2780   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    5.9832    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.7502   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.4015    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    4.2101    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.5454   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    2.1787   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.9711   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 36 35  1  0  0  0  0
 36 21  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
 28 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 26  1  0  0  0  0
 13 14  1  0  0  0  0
 36 38  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 38  1  0  0  0  0
  2  3  1  0  0  0  0
 13 15  1  0  0  0  0
  8 17  1  0  0  0  0
 13 16  1  6  0  0  0
  2  1  2  3  0  0  0
  3  5  1  0  0  0  0
 18  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
 12 54  1  6  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 36 37  1  6  0  0  0
  8  9  1  6  0  0  0
 18 62  1  1  0  0  0
 34 23  1  0  0  0  0
 21 67  1  1  0  0  0
 33 30  1  0  0  0  0
 23 68  1  1  0  0  0
 30 28  1  0  0  0  0
  6  7  1  0  0  0  0
 17 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 11  1  0  0  0  0
 28 29  1  0  0  0  0
 34 35  1  0  0  0  0
 30 31  1  1  0  0  0
 23 22  1  0  0  0  0
 30 32  1  0  0  0  0
 28 76  1  1  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
  3 41  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  6 45  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
  7 46  1  0  0  0  0
  4 42  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -2.0952   -0.1045    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.4714    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.8876    1.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7271   -1.8360    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -2.9718    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -4.3928    0.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4978   -4.4406    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -5.5368   -0.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9684   -6.8899    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -5.6260    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -6.0890   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -5.3572   -2.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9035   -5.9501   -3.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2500   -7.3334   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -5.9910   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -5.0742   -4.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -5.3073   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.5199    2.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759    0.3244    2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.0191    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    2.4733    1.8894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5201    3.1908    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    4.6082    1.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5110    5.3774    0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7581    4.9645   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    5.0206    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    5.9857    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    7.4116    1.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9351    8.6283    1.4275 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    7.7766    0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    9.0543    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    8.0210   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    6.7755    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    4.9250    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    4.0592    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.5622    1.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3353    2.0385   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    1.8920    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.9019    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.7697   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -2.1880    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.7651    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.8913    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -2.7900   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -4.5583    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.6001   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -7.1199    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -7.7069   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -6.9031   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -6.3020    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -4.6538    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -5.8388   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -7.1755   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -4.3095   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -7.6669   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -7.3113   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -8.0876   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -6.6805   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -6.3013   -5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -4.9948   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -4.9176   -3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.3574    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.7721    3.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.7280    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.9639    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    0.5207    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    2.9087    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    4.9349    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    5.2411   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    5.4500   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.8803   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    5.0580    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    3.9953    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    5.7329    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    5.8659    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    7.5053    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    9.2756    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    9.9305    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    8.9205    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.9804   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    9.0001   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    7.2780   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    5.9832    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.7502   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.4015    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    4.2101    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.5454   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    2.1787   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.9711   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 36 35  1  0
 36 21  1  0
 11 10  1  0
 10  8  1  0
 28 27  1  0
 12 13  1  0
 27 26  1  0
 13 14  1  0
 36 38  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 38  1  0
  2  3  1  0
 13 15  1  0
  8 17  1  0
 13 16  1  6
  2  1  2  3
  3  5  1  0
 18  2  1  0
 23 24  1  0
 24 33  1  0
  5  6  1  0
  6  8  1  0
 12 54  1  6
 24 25  1  6
 24 26  1  0
 36 37  1  6
  8  9  1  6
 18 62  1  1
 34 23  1  0
 21 67  1  1
 33 30  1  0
 23 68  1  1
 30 28  1  0
  6  7  1  0
 17 12  1  0
  3  4  1  0
 12 11  1  0
 28 29  1  0
 34 35  1  0
 30 31  1  1
 23 22  1  0
 30 32  1  0
 28 76  1  1
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 11 52  1  0
 11 53  1  0
 10 50  1  0
 10 51  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 20 65  1  0
 20 66  1  0
 19 63  1  0
 19 64  1  0
  3 41  1  1
  5 43  1  0
  5 44  1  0
  1 39  1  0
  1 40  1  0
  6 45  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
  7 46  1  0
  4 42  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END


  Mrv1652306192119303D          

 89 92  0  0  0  0            999 V2000
   -2.0952   -0.1045    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.4714    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.8876    1.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7271   -1.8360    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -2.9718    0.3614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8888   -4.3928    0.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4978   -4.4406    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -5.5368   -0.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9684   -6.8899    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -5.6260    0.3161 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7723   -6.0890   -0.9795 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9296   -5.3572   -2.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9035   -5.9501   -3.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2500   -7.3334   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -5.9910   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -5.0742   -4.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -5.3073   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.5199    2.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759    0.3244    2.8192 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8337    1.0191    2.1153 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4527    2.4733    1.8894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5201    3.1908    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    4.6082    1.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5110    5.3774    0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7581    4.9645   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    5.0206    1.5677 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8971    5.9857    1.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4131    7.4116    1.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9351    8.6283    1.4275 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    7.7766    0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    9.0543    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    8.0210   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    6.7755    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    4.9250    0.5028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2138    4.0592    0.9971 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1586    2.5622    1.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3353    2.0385   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    1.8920    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.9019    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.7697   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -2.1880    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.7651    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.8913    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -2.7900   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -4.5583    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.6001   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -7.1199    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -7.7069   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -6.9031   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -6.3020    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -4.6538    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -5.8388   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -7.1755   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -4.3095   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -7.6669   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -7.3113   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -8.0876   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -6.6805   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -6.3013   -5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -4.9948   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -4.9176   -3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.3574    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.7721    3.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.7280    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.9639    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    0.5207    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    2.9087    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    4.9349    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    5.2411   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    5.4500   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.8803   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    5.0580    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    3.9953    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    5.7329    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    5.8659    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    7.5053    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    9.2756    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    9.9305    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    8.9205    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.9804   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    9.0001   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    7.2780   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    5.9832    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.7502   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.4015    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    4.2101    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.5454   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    2.1787   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.9711   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0  0  0  0
 36 35  1  0  0  0  0
 36 21  1  0  0  0  0
 11 10  1  0  0  0  0
 10  8  1  0  0  0  0
 28 27  1  0  0  0  0
 12 13  1  0  0  0  0
 27 26  1  0  0  0  0
 13 14  1  0  0  0  0
 36 38  1  0  0  0  0
 21 20  1  0  0  0  0
 20 19  1  0  0  0  0
 19 18  1  0  0  0  0
 18 38  1  0  0  0  0
  2  3  1  0  0  0  0
 13 15  1  0  0  0  0
  8 17  1  0  0  0  0
 13 16  1  6  0  0  0
  2  1  2  3  0  0  0
  3  5  1  0  0  0  0
 18  2  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
 12 54  1  6  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 36 37  1  6  0  0  0
  8  9  1  6  0  0  0
 18 62  1  1  0  0  0
 34 23  1  0  0  0  0
 21 67  1  1  0  0  0
 33 30  1  0  0  0  0
 23 68  1  1  0  0  0
 30 28  1  0  0  0  0
  6  7  1  0  0  0  0
 17 12  1  0  0  0  0
  3  4  1  0  0  0  0
 12 11  1  0  0  0  0
 28 29  1  0  0  0  0
 34 35  1  0  0  0  0
 30 31  1  1  0  0  0
 23 22  1  0  0  0  0
 30 32  1  0  0  0  0
 28 76  1  1  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 10 50  1  0  0  0  0
 10 51  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 15 59  1  0  0  0  0
 15 60  1  0  0  0  0
 16 61  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 34 83  1  0  0  0  0
 34 84  1  0  0  0  0
 35 85  1  0  0  0  0
 35 86  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 19 63  1  0  0  0  0
 19 64  1  0  0  0  0
  3 41  1  1  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  6 45  1  1  0  0  0
 25 69  1  0  0  0  0
 25 70  1  0  0  0  0
 25 71  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 37 89  1  0  0  0  0
  7 46  1  0  0  0  0
  4 42  1  0  0  0  0
 31 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 32 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025364

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([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([H])([H])[C@]([H])(O[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/C30H51BrO7/c1-18(19(32)17-22(33)28(6)15-12-23(37-28)26(2,3)34)20-9-10-24-29(7,36-20)16-13-25(35-24)30(8)14-11-21(31)27(4,5)38-30/h19-25,32-34H,1,9-17H2,2-8H3/t19-,20-,21-,22+,23-,24-,25-,28-,29+,30+/m1/s1

> <INCHI_KEY>
KTOZPNYVCJGXGK-LCXSJVMGSA-N

> <FORMULA>
C30H51BrO7

> <MOLECULAR_WEIGHT>
603.635

> <EXACT_MASS>
602.281817

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
64.41757569309121

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3R)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-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-ene-1,3-diol

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.664097627666667

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.279648102237509

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.6884205474489

> <JCHEM_PKA_STRONGEST_BASIC>
-3.02968809667804

> <JCHEM_POLAR_SURFACE_AREA>
97.61000000000001

> <JCHEM_REFRACTIVITY>
150.03379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3R)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-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-ene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
   -2.0952   -0.1045    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.4714    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.8876    1.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7271   -1.8360    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -2.9718    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -4.3928    0.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4978   -4.4406    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -5.5368   -0.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9684   -6.8899    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -5.6260    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -6.0890   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -5.3572   -2.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9035   -5.9501   -3.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2500   -7.3334   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -5.9910   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -5.0742   -4.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -5.3073   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.5199    2.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759    0.3244    2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.0191    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    2.4733    1.8894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5201    3.1908    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    4.6082    1.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5110    5.3774    0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7581    4.9645   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    5.0206    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    5.9857    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    7.4116    1.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9351    8.6283    1.4275 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    7.7766    0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    9.0543    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    8.0210   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    6.7755    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    4.9250    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    4.0592    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.5622    1.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3353    2.0385   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    1.8920    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.9019    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.7697   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -2.1880    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.7651    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.8913    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -2.7900   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -4.5583    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.6001   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -7.1199    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -7.7069   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -6.9031   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -6.3020    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -4.6538    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -5.8388   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -7.1755   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -4.3095   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -7.6669   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -7.3113   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -8.0876   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -6.6805   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -6.3013   -5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -4.9948   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -4.9176   -3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.3574    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.7721    3.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.7280    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.9639    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    0.5207    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    2.9087    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    4.9349    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    5.2411   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    5.4500   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.8803   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    5.0580    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    3.9953    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    5.7329    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    5.8659    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    7.5053    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    9.2756    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    9.9305    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    8.9205    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.9804   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    9.0001   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    7.2780   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    5.9832    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.7502   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.4015    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    4.2101    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.5454   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    2.1787   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.9711   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 36 35  1  0
 36 21  1  0
 11 10  1  0
 10  8  1  0
 28 27  1  0
 12 13  1  0
 27 26  1  0
 13 14  1  0
 36 38  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 38  1  0
  2  3  1  0
 13 15  1  0
  8 17  1  0
 13 16  1  6
  2  1  2  3
  3  5  1  0
 18  2  1  0
 23 24  1  0
 24 33  1  0
  5  6  1  0
  6  8  1  0
 12 54  1  6
 24 25  1  6
 24 26  1  0
 36 37  1  6
  8  9  1  6
 18 62  1  1
 34 23  1  0
 21 67  1  1
 33 30  1  0
 23 68  1  1
 30 28  1  0
  6  7  1  0
 17 12  1  0
  3  4  1  0
 12 11  1  0
 28 29  1  0
 34 35  1  0
 30 31  1  1
 23 22  1  0
 30 32  1  0
 28 76  1  1
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 11 52  1  0
 11 53  1  0
 10 50  1  0
 10 51  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 20 65  1  0
 20 66  1  0
 19 63  1  0
 19 64  1  0
  3 41  1  1
  5 43  1  0
  5 44  1  0
  1 39  1  0
  1 40  1  0
  6 45  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
  7 46  1  0
  4 42  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  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      -2.095  -0.105   0.150  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.170  -0.471   1.063  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.623  -1.888   1.149  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.727  -1.836   0.698  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.395  -2.972   0.361  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.889  -4.393   0.684  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.498  -4.441   0.298  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.656  -5.537  -0.038  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.968  -6.890   0.220  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.144  -5.626   0.316  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.772  -6.089  -0.980  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.930  -5.357  -2.010  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.904  -5.950  -3.437  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.250  -7.333  -3.508  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.302  -5.991  -4.051  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.109  -5.074  -4.254  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.586  -5.307  -1.469  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.697   0.520   2.137  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.676   0.324   2.819  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.834   1.019   2.115  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.453   2.473   1.889  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.520   3.191   1.268  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.261   4.608   1.254  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.511   5.377   0.692  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.758   4.965  -0.770  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.733   5.021   1.568  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.897   5.986   1.387  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.413   7.412   1.610  0.00  0.00           C+0
HETATM   29 Br   UNK     0       6.935   8.628   1.428  0.00  0.00          Br+0
HETATM   30  C   UNK     0       4.221   7.777   0.701  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.534   9.054   1.224  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.580   8.021  -0.774  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.186   6.776   0.797  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.950   4.925   0.503  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.214   4.059   0.997  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.159   2.562   1.062  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.335   2.038  -0.378  0.00  0.00           C+0
HETATM   38  O   UNK     0      -0.920   1.892   1.742  0.00  0.00           O+0
HETATM   39  H   UNK     0      -2.506   0.902   0.141  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.465  -0.770  -0.621  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.621  -2.188   2.204  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.035  -2.765   0.642  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.459  -2.891   0.598  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.259  -2.790  -0.713  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.928  -4.558   1.767  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.493  -4.600  -0.669  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.934  -7.120   1.289  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.491  -7.707  -0.290  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.053  -6.903  -0.175  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.350  -6.302   1.152  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.568  -4.654   0.581  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.835  -5.839  -1.048  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.676  -7.176  -1.067  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.255  -4.309  -2.068  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.168  -7.667  -4.550  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.227  -7.311  -3.117  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.818  -8.088  -2.956  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.963  -6.681  -3.517  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.258  -6.301  -5.102  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.759  -4.995  -4.044  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.284  -4.918  -3.754  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.424   0.357   2.946  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.602   0.772   3.821  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.914  -0.728   2.997  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.738   0.964   2.733  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.091   0.521   1.175  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.283   2.909   2.886  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.120   4.935   2.295  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.756   5.241  -1.116  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.047   5.450  -1.447  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.683   3.880  -0.904  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.442   5.058   2.626  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.069   3.995   1.372  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.685   5.733   2.107  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.345   5.866   0.394  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.114   7.505   2.661  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.632   9.276   0.640  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.188   9.931   1.182  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.200   8.921   2.260  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.685   7.980  -1.405  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.048   9.000  -0.924  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.281   7.278  -1.161  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.690   5.983   0.620  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.072   4.750  -0.571  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.517   4.402   1.996  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.095   4.210   0.361  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.144   2.545  -0.913  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.586   2.179  -0.954  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.565   0.971  -0.410  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    3    1   18                                                  
CONECT    3    2    5    4   41                                             
CONECT    4    3   42                                                       
CONECT    5    3    6   43   44                                             
CONECT    6    5    8    7   45                                             
CONECT    7    6   46                                                       
CONECT    8   10   17    6    9                                             
CONECT    9    8   47   48   49                                             
CONECT   10   11    8   50   51                                             
CONECT   11   10   12   52   53                                             
CONECT   12   13   54   17   11                                             
CONECT   13   12   14   15   16                                             
CONECT   14   13   55   56   57                                             
CONECT   15   13   58   59   60                                             
CONECT   16   13   61                                                       
CONECT   17    8   12                                                       
CONECT   18   19   38    2   62                                             
CONECT   19   20   18   63   64                                             
CONECT   20   21   19   65   66                                             
CONECT   21   22   36   20   67                                             
CONECT   22   21   23                                                       
CONECT   23   24   34   68   22                                             
CONECT   24   23   33   25   26                                             
CONECT   25   24   69   70   71                                             
CONECT   26   27   24   72   73                                             
CONECT   27   28   26   74   75                                             
CONECT   28   27   30   29   76                                             
CONECT   29   28                                                            
CONECT   30   33   28   31   32                                             
CONECT   31   30   77   78   79                                             
CONECT   32   30   80   81   82                                             
CONECT   33   24   30                                                       
CONECT   34   23   35   83   84                                             
CONECT   35   36   34   85   86                                             
CONECT   36   35   21   38   37                                             
CONECT   37   36   87   88   89                                             
CONECT   38   36   18                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   10                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  184    0
END

RDKit          3D

89 92  0  0  0  0  0  0  0  0999 V2000
   -2.0952   -0.1045    0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699   -0.4714    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6233   -1.8876    1.1490 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7271   -1.8360    0.6982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3946   -2.9718    0.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -4.3928    0.6839 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4978   -4.4406    0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6557   -5.5368   -0.0384 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9684   -6.8899    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -5.6260    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7723   -6.0890   -0.9795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9296   -5.3572   -2.0101 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9035   -5.9501   -3.4370 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2500   -7.3334   -3.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -5.9910   -4.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086   -5.0742   -4.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858   -5.3073   -1.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.5199    2.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6759    0.3244    2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337    1.0191    2.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    2.4733    1.8894 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5201    3.1908    1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2609    4.6082    1.2537 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5110    5.3774    0.6921 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7581    4.9645   -0.7701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7326    5.0206    1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    5.9857    1.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4131    7.4116    1.6096 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9351    8.6283    1.4275 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2210    7.7766    0.7005 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5337    9.0543    1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5801    8.0210   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862    6.7755    0.7971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9499    4.9250    0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    4.0592    0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    2.5622    1.0623 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3353    2.0385   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    1.8920    1.7423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.9019    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650   -0.7697   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6212   -2.1880    2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -2.7651    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590   -2.8913    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -2.7900   -0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9276   -4.5583    1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -4.6001   -0.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9335   -7.1199    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -7.7069   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -6.9031   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500   -6.3020    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5681   -4.6538    0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8349   -5.8388   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757   -7.1755   -1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552   -4.3095   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -7.6669   -4.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269   -7.3113   -3.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -8.0876   -2.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9635   -6.6805   -3.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2578   -6.3013   -5.1016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591   -4.9948   -4.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -4.9176   -3.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.3574    2.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.7721    3.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136   -0.7280    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383    0.9639    2.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907    0.5207    1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    2.9087    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204    4.9349    2.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7561    5.2411   -1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474    5.4500   -1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.8803   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4416    5.0580    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0687    3.9953    1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6854    5.7329    2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445    5.8659    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    7.5053    2.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6319    9.2756    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    9.9305    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    8.9205    2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.9804   -1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481    9.0001   -0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2805    7.2780   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    5.9832    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    4.7502   -0.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    4.4015    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948    4.2101    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1439    2.5454   -0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5863    2.1787   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5648    0.9711   -0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 36 35  1  0
 36 21  1  0
 11 10  1  0
 10  8  1  0
 28 27  1  0
 12 13  1  0
 27 26  1  0
 13 14  1  0
 36 38  1  0
 21 20  1  0
 20 19  1  0
 19 18  1  0
 18 38  1  0
  2  3  1  0
 13 15  1  0
  8 17  1  0
 13 16  1  6
  2  1  2  3
  3  5  1  0
 18  2  1  0
 23 24  1  0
 24 33  1  0
  5  6  1  0
  6  8  1  0
 12 54  1  6
 24 25  1  6
 24 26  1  0
 36 37  1  6
  8  9  1  6
 18 62  1  1
 34 23  1  0
 21 67  1  1
 33 30  1  0
 23 68  1  1
 30 28  1  0
  6  7  1  0
 17 12  1  0
  3  4  1  0
 12 11  1  0
 28 29  1  0
 34 35  1  0
 30 31  1  1
 23 22  1  0
 30 32  1  0
 28 76  1  1
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 11 52  1  0
 11 53  1  0
 10 50  1  0
 10 51  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 15 60  1  0
 16 61  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 34 83  1  0
 34 84  1  0
 35 85  1  0
 35 86  1  0
 20 65  1  0
 20 66  1  0
 19 63  1  0
 19 64  1  0
  3 41  1  1
  5 43  1  0
  5 44  1  0
  1 39  1  0
  1 40  1  0
  6 45  1  1
 25 69  1  0
 25 70  1  0
 25 71  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
  7 46  1  0
  4 42  1  0
 31 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₅₁BrO₇

Average Mass

603.6350 Da

Monoisotopic Mass

602.28182 Da

IUPAC Name

(1S,3R)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-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-ene-1,3-diol

Traditional Name

(1S,3R)-4-[(2R,4aR,6R,8aS)-6-[(2S,5R)-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-ene-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([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([H])([H])[C@]([H])(O[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/C30H51BrO7/c1-18(19(32)17-22(33)28(6)15-12-23(37-28)26(2,3)34)20-9-10-24-29(7,36-20)16-13-25(35-24)30(8)14-11-21(31)27(4,5)38-30/h19-25,32-34H,1,9-17H2,2-8H3/t19-,20-,21-,22+,23-,24-,25-,28-,29+,30+/m1/s1

InChI Key

KTOZPNYVCJGXGK-LCXSJVMGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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	JEOL database	Manriquez, C. P., et al, Tetrahedron 57, 3117 (2001)
Laurencia viridis	LOTUS Database	35616633

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
Oxane
Tetrahydrofuran
Tertiary alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Alcohol
Organooxygen compound
Organobromide
Organohalogen compound
Alkyl halide
Alkyl bromide
Hydrocarbon derivative
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	4.02	ALOGPS
logP	3.66	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	13.69	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	97.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.03 m³·mol⁻¹	ChemAxon
Polarizability	64.42 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

8659179

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10483772

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Manriquez, C. P., et al. (2001). Manriquez, C. P., et al, Tetrahedron 57, 3117 (2001). Tetrahedron.

Showing NP-Card for 16-Epihydroxydehydrothyrsiferol (NP0025364)

MOL for NP0025364 (16-Epihydroxydehydrothyrsiferol)

3D MOL for NP0025364 (16-Epihydroxydehydrothyrsiferol)

3D SDF for NP0025364 (16-Epihydroxydehydrothyrsiferol)

3D-SDF for NP0025364 (16-Epihydroxydehydrothyrsiferol)

PDB for NP0025364 (16-Epihydroxydehydrothyrsiferol)

3D PDB for NP0025364 (16-Epihydroxydehydrothyrsiferol)

SMILES for NP0025364 (16-Epihydroxydehydrothyrsiferol)

INCHI for NP0025364 (16-Epihydroxydehydrothyrsiferol)

Structure for NP0025364 (16-Epihydroxydehydrothyrsiferol)

3D Structure for NP0025364 (16-Epihydroxydehydrothyrsiferol)