NP-MRD: Showing NP-Card for 18-hydroxygarcimultiflorone D (NP0039683)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-20 22:02:37 UTC

Updated at

2021-06-30 00:13:09 UTC

NP-MRD ID

NP0039683

Secondary Accession Numbers

None

Natural Product Identification

Common Name

18-hydroxygarcimultiflorone D

Provided By

JEOL Database JEOL Logo

Description

18-hydroxygarcimultiflorone D is found in Garcinia multiflora. 18-hydroxygarcimultiflorone D was first documented in 2010 (Liu, X., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100023D          

 98100  0  0  0  0            999 V2000
   -1.9490   -4.9437   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -4.2256   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -4.8647    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.7305   -0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3533   -1.8872   -1.3238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8167   -2.0068   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -2.3442   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -2.4101   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -2.6846   -4.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -2.5980    0.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299   -1.1899    0.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5260   -1.3709    1.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1815   -0.0823    1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0141    0.6737    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3269    1.1987    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    0.5545    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    1.2301    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.8552    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.7828    2.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7405    2.1664    3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.0458    4.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.9136    2.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673    1.6071    2.9610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8187    1.5276    2.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8446    1.4499    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    2.6737    2.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3653    4.0444    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.7339    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    2.3863    2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    1.7427    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.9745    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.0494   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.8087   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.4390   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    2.9893   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    4.1610   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.2903   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    5.2261   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    6.2960   -2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    4.0489   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    3.9917   -1.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    2.9218   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.2809   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.9500   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.5133    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.1229    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -5.9996   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -4.4979   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -4.7565    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -5.9342    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -4.3894    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.3653    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -2.1222   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.8276   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -1.7765   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -3.4191   -3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -2.1620   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -1.7057   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.6094   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.7102   -4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -2.0083   -4.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -3.2330    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.0652   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.8525    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -2.0853    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.4709    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    1.5282    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.0292   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    2.2209    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.2542    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160    1.2761    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527    0.6729    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -1.4553    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -0.8608    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.3599    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.7214    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    2.7973    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.0576    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.6208    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -0.9438    4.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0988    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.1816    3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    2.6568    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.5831    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.7229    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    4.3922    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    4.0292    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    4.7951    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.7634    4.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    3.4522    4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    3.0238    4.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082    1.5961    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    4.1951   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    6.1944   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    7.0406   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    4.8873   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    2.0105   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.2961   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 22  1  0  0  0  0
 38 37  1  0  0  0  0
 30 32  1  0  0  0  0
 37 36  2  0  0  0  0
 36 35  1  0  0  0  0
 30 31  2  0  0  0  0
 40 41  1  0  0  0  0
 17 16  1  0  0  0  0
 38 39  1  0  0  0  0
 45 46  2  0  0  0  0
 10  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  1  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
 11 10  1  6  0  0  0
  4  5  1  0  0  0  0
 16 18  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  2  3  0  0  0
 16 15  2  3  0  0  0
  7  8  1  0  0  0  0
 43 44  1  0  0  0  0
  7  9  1  0  0  0  0
 13 14  1  0  0  0  0
 22 19  1  0  0  0  0
 33 35  1  0  0  0  0
 11 12  1  0  0  0  0
 19 13  1  0  0  0  0
 12 13  1  0  0  0  0
 30 22  1  0  0  0  0
 19 20  1  1  0  0  0
 33 34  2  0  0  0  0
 19 21  1  0  0  0  0
 32 43  2  0  0  0  0
 23 24  1  0  0  0  0
 35 42  2  0  0  0  0
 24 26  1  0  0  0  0
 43 11  1  0  0  0  0
 26 27  1  0  0  0  0
 42 40  1  0  0  0  0
 26 28  1  0  0  0  0
 11 45  1  0  0  0  0
 26 29  1  6  0  0  0
 40 38  2  0  0  0  0
 24 25  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 15 69  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 13 66  1  1  0  0  0
 23 82  1  0  0  0  0
 23 83  1  0  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 44 98  1  0  0  0  0
 42 97  1  0  0  0  0
 37 94  1  0  0  0  0
 36 93  1  0  0  0  0
 41 96  1  0  0  0  0
 39 95  1  0  0  0  0
  4 52  1  1  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 21 81  1  0  0  0  0
 24 84  1  1  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 27 88  1  0  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 28 91  1  0  0  0  0
 29 92  1  0  0  0  0
 25 85  1  0  0  0  0
M  END

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   -1.9490   -4.9437   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -4.2256   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -4.8647    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.7305   -0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3533   -1.8872   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -2.0068   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -2.3442   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -2.4101   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -2.6846   -4.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -2.5980    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.1899    0.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5260   -1.3709    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.0823    1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0141    0.6737    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    1.1987    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    0.5545    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    1.2301    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.8552    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.7828    2.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7405    2.1664    3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.0458    4.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.9136    2.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673    1.6071    2.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.5276    2.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8446    1.4499    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    2.6737    2.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3653    4.0444    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.7339    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    2.3863    2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    1.7427    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.9745    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.0494   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.8087   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.4390   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    2.9893   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    4.1610   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.2903   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    5.2261   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    6.2960   -2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    4.0489   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    3.9917   -1.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    2.9218   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.2809   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.9500   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.5133    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.1229    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -5.9996   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -4.4979   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -4.7565    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -5.9342    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -4.3894    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.3653    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -2.1222   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.8276   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -1.7765   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -3.4191   -3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -2.1620   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -1.7057   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.6094   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.7102   -4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -2.0083   -4.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -3.2330    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.0652   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.8525    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -2.0853    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.4709    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    1.5282    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.0292   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    2.2209    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.2542    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160    1.2761    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527    0.6729    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -1.4553    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -0.8608    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.3599    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.7214    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    2.7973    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.0576    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.6208    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -0.9438    4.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0988    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.1816    3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    2.6568    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.5831    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.7229    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    4.3922    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    4.0292    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    4.7951    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.7634    4.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    3.4522    4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    3.0238    4.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082    1.5961    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    4.1951   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    6.1944   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    7.0406   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    4.8873   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    2.0105   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.2961   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 22  1  0
 38 37  1  0
 30 32  1  0
 37 36  2  0
 36 35  1  0
 30 31  2  0
 40 41  1  0
 17 16  1  0
 38 39  1  0
 45 46  2  0
 10  4  1  0
 15 14  1  0
  4  2  1  0
 22 23  1  1
  2  1  2  3
  2  3  1  0
 11 10  1  6
  4  5  1  0
 16 18  1  0
  5  6  1  0
 32 33  1  0
  6  7  2  3
 16 15  2  3
  7  8  1  0
 43 44  1  0
  7  9  1  0
 13 14  1  0
 22 19  1  0
 33 35  1  0
 11 12  1  0
 19 13  1  0
 12 13  1  0
 30 22  1  0
 19 20  1  1
 33 34  2  0
 19 21  1  0
 32 43  2  0
 23 24  1  0
 35 42  2  0
 24 26  1  0
 43 11  1  0
 26 27  1  0
 42 40  1  0
 26 28  1  0
 11 45  1  0
 26 29  1  6
 40 38  2  0
 24 25  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 15 69  1  0
 14 67  1  0
 14 68  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 13 66  1  1
 23 82  1  0
 23 83  1  0
 10 62  1  0
 10 63  1  0
 44 98  1  0
 42 97  1  0
 37 94  1  0
 36 93  1  0
 41 96  1  0
 39 95  1  0
  4 52  1  1
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 12 64  1  0
 12 65  1  0
 20 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 21 81  1  0
 24 84  1  1
 27 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 25 85  1  0
M  END


  Mrv1652306212100023D          

 98100  0  0  0  0            999 V2000
   -1.9490   -4.9437   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -4.2256   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -4.8647    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.7305   -0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3533   -1.8872   -1.3238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8167   -2.0068   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -2.3442   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -2.4101   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -2.6846   -4.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -2.5980    0.3406 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1299   -1.1899    0.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5260   -1.3709    1.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1815   -0.0823    1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0141    0.6737    0.8601 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3269    1.1987    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    0.5545    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    1.2301    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.8552    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.7828    2.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7405    2.1664    3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.0458    4.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.9136    2.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673    1.6071    2.9610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8187    1.5276    2.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8446    1.4499    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    2.6737    2.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3653    4.0444    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.7339    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    2.3863    2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    1.7427    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.9745    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.0494   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.8087   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.4390   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    2.9893   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    4.1610   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.2903   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    5.2261   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    6.2960   -2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    4.0489   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    3.9917   -1.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    2.9218   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.2809   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.9500   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.5133    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.1229    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -5.9996   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -4.4979   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -4.7565    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -5.9342    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -4.3894    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.3653    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -2.1222   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.8276   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -1.7765   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -3.4191   -3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -2.1620   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -1.7057   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.6094   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.7102   -4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -2.0083   -4.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -3.2330    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.0652   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.8525    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -2.0853    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.4709    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    1.5282    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.0292   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    2.2209    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.2542    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160    1.2761    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527    0.6729    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -1.4553    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -0.8608    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.3599    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.7214    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    2.7973    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.0576    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.6208    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -0.9438    4.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0988    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.1816    3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    2.6568    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.5831    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.7229    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    4.3922    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    4.0292    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    4.7951    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.7634    4.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    3.4522    4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    3.0238    4.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082    1.5961    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    4.1951   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    6.1944   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    7.0406   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    4.8873   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    2.0105   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.2961   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 22  1  0  0  0  0
 38 37  1  0  0  0  0
 30 32  1  0  0  0  0
 37 36  2  0  0  0  0
 36 35  1  0  0  0  0
 30 31  2  0  0  0  0
 40 41  1  0  0  0  0
 17 16  1  0  0  0  0
 38 39  1  0  0  0  0
 45 46  2  0  0  0  0
 10  4  1  0  0  0  0
 15 14  1  0  0  0  0
  4  2  1  0  0  0  0
 22 23  1  1  0  0  0
  2  1  2  3  0  0  0
  2  3  1  0  0  0  0
 11 10  1  6  0  0  0
  4  5  1  0  0  0  0
 16 18  1  0  0  0  0
  5  6  1  0  0  0  0
 32 33  1  0  0  0  0
  6  7  2  3  0  0  0
 16 15  2  3  0  0  0
  7  8  1  0  0  0  0
 43 44  1  0  0  0  0
  7  9  1  0  0  0  0
 13 14  1  0  0  0  0
 22 19  1  0  0  0  0
 33 35  1  0  0  0  0
 11 12  1  0  0  0  0
 19 13  1  0  0  0  0
 12 13  1  0  0  0  0
 30 22  1  0  0  0  0
 19 20  1  1  0  0  0
 33 34  2  0  0  0  0
 19 21  1  0  0  0  0
 32 43  2  0  0  0  0
 23 24  1  0  0  0  0
 35 42  2  0  0  0  0
 24 26  1  0  0  0  0
 43 11  1  0  0  0  0
 26 27  1  0  0  0  0
 42 40  1  0  0  0  0
 26 28  1  0  0  0  0
 11 45  1  0  0  0  0
 26 29  1  6  0  0  0
 40 38  2  0  0  0  0
 24 25  1  0  0  0  0
 17 70  1  0  0  0  0
 17 71  1  0  0  0  0
 17 72  1  0  0  0  0
 15 69  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 18 73  1  0  0  0  0
 18 74  1  0  0  0  0
 18 75  1  0  0  0  0
 13 66  1  1  0  0  0
 23 82  1  0  0  0  0
 23 83  1  0  0  0  0
 10 62  1  0  0  0  0
 10 63  1  0  0  0  0
 44 98  1  0  0  0  0
 42 97  1  0  0  0  0
 37 94  1  0  0  0  0
 36 93  1  0  0  0  0
 41 96  1  0  0  0  0
 39 95  1  0  0  0  0
  4 52  1  1  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  3 49  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
  5 53  1  0  0  0  0
  5 54  1  0  0  0  0
  6 55  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
  9 59  1  0  0  0  0
  9 60  1  0  0  0  0
  9 61  1  0  0  0  0
 12 64  1  0  0  0  0
 12 65  1  0  0  0  0
 20 76  1  0  0  0  0
 20 77  1  0  0  0  0
 20 78  1  0  0  0  0
 21 79  1  0  0  0  0
 21 80  1  0  0  0  0
 21 81  1  0  0  0  0
 24 84  1  1  0  0  0
 27 86  1  0  0  0  0
 27 87  1  0  0  0  0
 27 88  1  0  0  0  0
 28 89  1  0  0  0  0
 28 90  1  0  0  0  0
 28 91  1  0  0  0  0
 29 92  1  0  0  0  0
 25 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039683

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C(O[H])[C@@]2(C(=O)[C@@](C1=O)(C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H52O8/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)45,20-29(41)36(9,10)46)33(44)30(32(37)43)31(42)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-41,43,46H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29+,37-,38+/m1/s1

> <INCHI_KEY>
HVKHAMACCIIGAM-PJJKSNAWSA-N

> <FORMULA>
C38H52O8

> <MOLECULAR_WEIGHT>
636.826

> <EXACT_MASS>
636.366218634

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
70.66545239651965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,5R,7R)-1-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
7.000264619666668

> <ALOGPS_LOGS>
-5.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.019928479301399

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4373853237189804

> <JCHEM_PKA_STRONGEST_BASIC>
-3.09012197173396

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
182.93159999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5R,7R)-1-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98100  0  0  0  0  0  0  0  0999 V2000
   -1.9490   -4.9437   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -4.2256   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -4.8647    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.7305   -0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3533   -1.8872   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -2.0068   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -2.3442   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -2.4101   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -2.6846   -4.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -2.5980    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.1899    0.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5260   -1.3709    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.0823    1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0141    0.6737    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    1.1987    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    0.5545    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    1.2301    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.8552    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.7828    2.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7405    2.1664    3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.0458    4.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.9136    2.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673    1.6071    2.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.5276    2.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8446    1.4499    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    2.6737    2.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3653    4.0444    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.7339    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    2.3863    2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    1.7427    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.9745    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.0494   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.8087   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.4390   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    2.9893   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    4.1610   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.2903   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    5.2261   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    6.2960   -2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    4.0489   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    3.9917   -1.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    2.9218   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.2809   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.9500   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.5133    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.1229    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -5.9996   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -4.4979   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -4.7565    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -5.9342    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -4.3894    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.3653    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -2.1222   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.8276   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -1.7765   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -3.4191   -3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -2.1620   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -1.7057   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.6094   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.7102   -4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -2.0083   -4.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -3.2330    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.0652   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.8525    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -2.0853    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.4709    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    1.5282    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.0292   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    2.2209    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.2542    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160    1.2761    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527    0.6729    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -1.4553    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -0.8608    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.3599    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.7214    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    2.7973    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.0576    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.6208    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -0.9438    4.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0988    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.1816    3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    2.6568    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.5831    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.7229    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    4.3922    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    4.0292    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    4.7951    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.7634    4.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    3.4522    4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    3.0238    4.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082    1.5961    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    4.1951   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    6.1944   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    7.0406   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    4.8873   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    2.0105   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.2961   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 22  1  0
 38 37  1  0
 30 32  1  0
 37 36  2  0
 36 35  1  0
 30 31  2  0
 40 41  1  0
 17 16  1  0
 38 39  1  0
 45 46  2  0
 10  4  1  0
 15 14  1  0
  4  2  1  0
 22 23  1  1
  2  1  2  3
  2  3  1  0
 11 10  1  6
  4  5  1  0
 16 18  1  0
  5  6  1  0
 32 33  1  0
  6  7  2  3
 16 15  2  3
  7  8  1  0
 43 44  1  0
  7  9  1  0
 13 14  1  0
 22 19  1  0
 33 35  1  0
 11 12  1  0
 19 13  1  0
 12 13  1  0
 30 22  1  0
 19 20  1  1
 33 34  2  0
 19 21  1  0
 32 43  2  0
 23 24  1  0
 35 42  2  0
 24 26  1  0
 43 11  1  0
 26 27  1  0
 42 40  1  0
 26 28  1  0
 11 45  1  0
 26 29  1  6
 40 38  2  0
 24 25  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 15 69  1  0
 14 67  1  0
 14 68  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 13 66  1  1
 23 82  1  0
 23 83  1  0
 10 62  1  0
 10 63  1  0
 44 98  1  0
 42 97  1  0
 37 94  1  0
 36 93  1  0
 41 96  1  0
 39 95  1  0
  4 52  1  1
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 12 64  1  0
 12 65  1  0
 20 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 21 81  1  0
 24 84  1  1
 27 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 25 85  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.949  -4.944  -1.333  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.265  -4.226  -0.242  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.960  -4.865   0.931  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.950  -2.731  -0.089  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.353  -1.887  -1.324  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.817  -2.007  -1.680  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.365  -2.344  -2.864  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.862  -2.410  -3.019  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.603  -2.685  -4.114  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.456  -2.598   0.341  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.130  -1.190   0.683  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.526  -1.371   1.341  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.182  -0.082   1.934  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.014   0.674   0.860  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.327   1.199   1.385  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.511   0.555   1.398  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.750   1.230   1.924  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.728  -0.855   0.921  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.152   0.783   2.797  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.740   2.166   3.161  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.011   0.046   4.169  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.279   0.914   2.081  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.367   1.607   2.961  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.819   1.528   2.433  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.845   1.450   1.004  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.757   2.674   2.910  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.365   4.044   2.349  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.867   2.734   4.435  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.064   2.386   2.373  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.160   1.743   0.791  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.105   2.974   0.828  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.022   1.049  -0.517  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.147   1.809  -1.796  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.925   1.439  -2.676  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.707   2.989  -2.029  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.119   4.161  -2.529  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.906   5.290  -2.774  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.274   5.226  -2.531  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.097   6.296  -2.749  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.854   4.049  -2.061  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.201   3.992  -1.842  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.085   2.922  -1.815  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.250  -0.281  -0.529  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.664  -0.950  -1.678  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.695  -0.513   1.770  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.506  -1.123   2.469  0.00  0.00           O+0
HETATM   47  H   UNK     0      -2.190  -6.000  -1.408  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.441  -4.498  -2.182  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.356  -4.757   1.837  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.136  -5.934   0.774  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.932  -4.389   1.100  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.575  -2.365   0.735  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.702  -2.122  -2.168  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.205  -0.828  -1.096  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.487  -1.777  -0.851  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.168  -3.419  -3.315  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.389  -2.162  -2.092  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.194  -1.706  -3.789  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.520  -2.609  -4.004  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.830  -3.710  -4.424  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.893  -2.008  -4.926  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.328  -3.233   1.231  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.176  -3.065  -0.428  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.217  -1.853   0.636  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.427  -2.085   2.171  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.929  -0.471   2.643  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.471   1.528   0.451  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.214   0.029  -0.003  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.293   2.221   1.761  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.555   2.254   2.259  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.516   1.276   1.144  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.153   0.673   2.776  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.183  -1.455   1.716  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.400  -0.861   0.057  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.803  -1.360   0.629  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.076   2.721   3.832  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.918   2.797   2.287  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.696   2.058   3.687  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.418   0.621   4.887  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.556  -0.944   4.073  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.993  -0.099   4.636  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.385   1.182   3.970  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.089   2.657   3.098  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.261   0.583   2.773  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.753   1.723   0.747  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.402   4.392   2.732  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.318   4.029   1.255  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.122   4.795   2.608  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.172   1.763   4.842  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.636   3.452   4.740  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.921   3.024   4.902  0.00  0.00           H+0
HETATM   92  H   UNK     0      -5.408   1.596   2.826  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.952   4.195  -2.719  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.438   6.194  -3.150  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.552   7.041  -3.056  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.526   4.887  -2.064  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.566   2.010  -1.476  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.895  -0.296  -2.378  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   49   50   51                                             
CONECT    4   10    2    5   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   56   57   58                                             
CONECT    9    7   59   60   61                                             
CONECT   10    4   11   62   63                                             
CONECT   11   10   12   43   45                                             
CONECT   12   11   13   64   65                                             
CONECT   13   14   19   12   66                                             
CONECT   14   15   13   67   68                                             
CONECT   15   14   16   69                                                  
CONECT   16   17   18   15                                                  
CONECT   17   16   70   71   72                                             
CONECT   18   16   73   74   75                                             
CONECT   19   22   13   20   21                                             
CONECT   20   19   76   77   78                                             
CONECT   21   19   79   80   81                                             
CONECT   22   45   23   19   30                                             
CONECT   23   22   24   82   83                                             
CONECT   24   23   26   25   84                                             
CONECT   25   24   85                                                       
CONECT   26   24   27   28   29                                             
CONECT   27   26   86   87   88                                             
CONECT   28   26   89   90   91                                             
CONECT   29   26   92                                                       
CONECT   30   32   31   22                                                  
CONECT   31   30                                                            
CONECT   32   30   33   43                                                  
CONECT   33   32   35   34                                                  
CONECT   34   33                                                            
CONECT   35   36   33   42                                                  
CONECT   36   37   35   93                                                  
CONECT   37   38   36   94                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   95                                                       
CONECT   40   41   42   38                                                  
CONECT   41   40   96                                                       
CONECT   42   35   40   97                                                  
CONECT   43   44   32   11                                                  
CONECT   44   43   98                                                       
CONECT   45   22   46   11                                                  
CONECT   46   45                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   12                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   18                                                            
CONECT   75   18                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   21                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

RDKit          3D

98100  0  0  0  0  0  0  0  0999 V2000
   -1.9490   -4.9437   -1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2655   -4.2256   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9602   -4.8647    0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500   -2.7305   -0.0891 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3533   -1.8872   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8167   -2.0068   -1.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -2.3442   -2.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8621   -2.4101   -3.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6031   -2.6846   -4.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -2.5980    0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.1899    0.6828 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5260   -1.3709    1.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -0.0823    1.9342 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0141    0.6737    0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3269    1.1987    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    0.5545    1.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    1.2301    1.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275   -0.8552    0.9209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    0.7828    2.7965 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7405    2.1664    3.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0108    0.0458    4.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    0.9136    2.0807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673    1.6071    2.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    1.5276    2.4329 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8446    1.4499    1.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    2.6737    2.9103 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3653    4.0444    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8668    2.7339    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0635    2.3863    2.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598    1.7427    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    2.9745    0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0218    1.0494   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473    1.8087   -1.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    1.4390   -2.6762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    2.9893   -2.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1191    4.1610   -2.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    5.2903   -2.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2736    5.2261   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    6.2960   -2.7485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    4.0489   -2.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2008    3.9917   -1.8416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0854    2.9218   -1.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.2809   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635   -0.9500   -1.6777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6952   -0.5133    1.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -1.1229    2.4688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1896   -5.9996   -1.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4407   -4.4979   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -4.7565    1.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358   -5.9342    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319   -4.3894    1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -2.3653    0.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -2.1222   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048   -0.8276   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4871   -1.7765   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1680   -3.4191   -3.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3892   -2.1620   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945   -1.7057   -3.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5200   -2.6094   -4.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304   -3.7102   -4.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -2.0083   -4.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275   -3.2330    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1757   -3.0652   -0.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2169   -1.8525    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4268   -2.0853    2.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.4709    2.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706    1.5282    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2144    0.0292   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    2.2209    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545    2.2542    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5160    1.2761    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527    0.6729    2.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -1.4553    1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3997   -0.8608    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8035   -1.3599    0.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    2.7214    3.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    2.7973    2.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    2.0576    3.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4181    0.6208    4.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5563   -0.9438    4.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.0988    4.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851    1.1816    3.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886    2.6568    3.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2609    0.5831    2.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    1.7229    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4020    4.3922    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    4.0292    1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215    4.7951    2.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1718    1.7634    4.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6363    3.4522    4.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    3.0238    4.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4082    1.5961    2.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9516    4.1951   -2.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4378    6.1944   -3.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516    7.0406   -3.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5257    4.8873   -2.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    2.0105   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8952   -0.2961   -2.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
 45 22  1  0
 38 37  1  0
 30 32  1  0
 37 36  2  0
 36 35  1  0
 30 31  2  0
 40 41  1  0
 17 16  1  0
 38 39  1  0
 45 46  2  0
 10  4  1  0
 15 14  1  0
  4  2  1  0
 22 23  1  1
  2  1  2  3
  2  3  1  0
 11 10  1  6
  4  5  1  0
 16 18  1  0
  5  6  1  0
 32 33  1  0
  6  7  2  3
 16 15  2  3
  7  8  1  0
 43 44  1  0
  7  9  1  0
 13 14  1  0
 22 19  1  0
 33 35  1  0
 11 12  1  0
 19 13  1  0
 12 13  1  0
 30 22  1  0
 19 20  1  1
 33 34  2  0
 19 21  1  0
 32 43  2  0
 23 24  1  0
 35 42  2  0
 24 26  1  0
 43 11  1  0
 26 27  1  0
 42 40  1  0
 26 28  1  0
 11 45  1  0
 26 29  1  6
 40 38  2  0
 24 25  1  0
 17 70  1  0
 17 71  1  0
 17 72  1  0
 15 69  1  0
 14 67  1  0
 14 68  1  0
 18 73  1  0
 18 74  1  0
 18 75  1  0
 13 66  1  1
 23 82  1  0
 23 83  1  0
 10 62  1  0
 10 63  1  0
 44 98  1  0
 42 97  1  0
 37 94  1  0
 36 93  1  0
 41 96  1  0
 39 95  1  0
  4 52  1  1
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
  5 53  1  0
  5 54  1  0
  6 55  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 12 64  1  0
 12 65  1  0
 20 76  1  0
 20 77  1  0
 20 78  1  0
 21 79  1  0
 21 80  1  0
 21 81  1  0
 24 84  1  1
 27 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 28 91  1  0
 29 92  1  0
 25 85  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₂O₈

Average Mass

636.8260 Da

Monoisotopic Mass

636.36622 Da

IUPAC Name

(1R,5R,7R)-1-[(2S)-2,3-dihydroxy-3-methylbutyl]-3-(3,4-dihydroxybenzoyl)-4-hydroxy-8,8-dimethyl-5-[(2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl]-7-(3-methylbut-2-en-1-yl)bicyclo[3.3.1]non-3-ene-2,9-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(O[H])C([H])=C(C([H])=C1[H])C(=O)C1=C(O[H])[C@@]2(C(=O)[C@@](C1=O)(C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C2([H])[H])C([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C38H52O8/c1-21(2)11-13-25(23(5)6)18-37-19-26(15-12-22(3)4)35(7,8)38(34(37)45,20-29(41)36(9,10)46)33(44)30(32(37)43)31(42)24-14-16-27(39)28(40)17-24/h11-12,14,16-17,25-26,29,39-41,43,46H,5,13,15,18-20H2,1-4,6-10H3/t25-,26-,29+,37-,38+/m1/s1

InChI Key

HVKHAMACCIIGAM-PJJKSNAWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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
Garcinia multiflora	JEOL database	Liu, X., et al, J. Nat. Prod. 73, 1355 (2010)

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	4.79	ALOGPS
logP	7	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	182.93 m³·mol⁻¹	ChemAxon
Polarizability	70.67 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Liu, X., et al. (2010). Liu, X., et al, J. Nat. Prod. 73, 1355 (2010). J. Nat. Prod..

Showing NP-Card for 18-hydroxygarcimultiflorone D (NP0039683)

MOL for NP0039683 (18-hydroxygarcimultiflorone D)

3D MOL for NP0039683 (18-hydroxygarcimultiflorone D)

3D SDF for NP0039683 (18-hydroxygarcimultiflorone D)

3D-SDF for NP0039683 (18-hydroxygarcimultiflorone D)

PDB for NP0039683 (18-hydroxygarcimultiflorone D)

3D PDB for NP0039683 (18-hydroxygarcimultiflorone D)

SMILES for NP0039683 (18-hydroxygarcimultiflorone D)

INCHI for NP0039683 (18-hydroxygarcimultiflorone D)

Structure for NP0039683 (18-hydroxygarcimultiflorone D)

3D Structure for NP0039683 (18-hydroxygarcimultiflorone D)