NP-MRD: Showing NP-Card for 29-Hydroxydehydropachymic acid (NP0010476)

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Record Information

Version

2.0

Created at

2021-01-05 19:59:01 UTC

Updated at

2021-07-15 17:06:12 UTC

NP-MRD ID

NP0010476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-Hydroxydehydropachymic acid

Provided By

NPAtlas

Description

29-Hydroxydehydropachymic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 29-Hydroxydehydropachymic acid is found in Poria. 29-Hydroxydehydropachymic acid was first documented in 2011 (PMID: 22083926). Based on a literature review very few articles have been published on 29-Hydroxydehydropachymic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012121323D          

 89 92  0  0  0  0            999 V2000
    7.8535    0.8200   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    0.7524   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.5603   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1691   -0.6751   -0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7381   -1.0796   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7111   -2.4011    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.3560    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -3.5930   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.1630    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6492    1.1375   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7831    2.2019    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    1.2577   -1.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4758    0.5744   -0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4586    1.2913    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.1718   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    0.6012   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    0.0761   -1.7982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5670    0.2110   -0.4239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0422   -0.8152    0.5267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4096   -2.2270    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.4433    1.9061 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0093   -0.4306    1.9168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6302    0.4816    0.8845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0157    0.2442    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727    1.2429    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3473    1.0454    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640    2.3385    1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    0.3767   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2842    1.7398   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -0.6227   -1.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1504   -0.3740   -1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -0.7339    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -1.4606    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.4415    1.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2908   -0.7168   -0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1170   -1.5718   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    0.9176    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4780    2.1930    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   -0.2669    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    0.7434   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087    0.9539   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    1.4880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5281   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -1.5148   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.6866    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.3576   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -3.7664   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.0291    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    1.2100   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    3.0595   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    2.3296   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    0.7145   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    2.4055    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.9317    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.2215    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    1.2575   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -0.9614   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    0.6768   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.1985   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.8802    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -2.6011    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.4496   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.5991    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.1176    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    0.0173    2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -1.4338    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    1.5284    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6314    0.1802    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    1.9909    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6734    0.8011    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    2.4386   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.1971   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    1.5784   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.5246   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -1.6531   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -1.1509   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.1488    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -2.5397    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.1786    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.2378   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.6566   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.6097   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    1.1053    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    3.0107    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    2.0945    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    2.3287    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946   -0.3704    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877   -1.2074    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -0.0832    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35  9  1  0  0  0  0
 35 13  1  0  0  0  0
 32 15  1  0  0  0  0
 28 18  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
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 36 82  1  0  0  0  0
 37 83  1  6  0  0  0
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 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
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M  END

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    7.8535    0.8200   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    0.7524   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.5603   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -0.6751   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -1.0796   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7111   -2.4011    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.3560    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -3.5930   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.1630    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6492    1.1375   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7831    2.2019    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    1.2577   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    0.5744   -0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4586    1.2913    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.1718   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    0.6012   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    0.0761   -1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    0.2110   -0.4239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0422   -0.8152    0.5267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4096   -2.2270    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.4433    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -0.4306    1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302    0.4816    0.8845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0157    0.2442    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727    1.2429    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3473    1.0454    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640    2.3385    1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    0.3767   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2842    1.7398   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -0.6227   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1504   -0.3740   -1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -0.7339    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -1.4606    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.4415    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.7168   -0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.8941    0.9176    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4780    2.1930    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   -0.2669    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6033   -3.7664   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6581    3.0595   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    2.3296   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    0.7145   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    2.4055    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.9317    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.2215    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    1.2575   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -0.9614   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    0.6768   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.1985   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.8802    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -2.6011    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.4496   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.5991    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.1176    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    0.0173    2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -1.4338    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    1.5284    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6314    0.1802    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    1.9909    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6734    0.8011    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    2.4386   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.1971   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    1.5784   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.5246   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -1.6531   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -1.1509   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.1488    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -2.5397    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.1786    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.2378   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.6566   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.6097   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    1.1053    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    3.0107    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    2.0945    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    2.3287    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946   -0.3704    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877   -1.2074    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -0.0832    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
  2 37  1  0
 37 38  1  0
 37 39  1  0
 35  9  1  0
 35 13  1  0
 32 15  1  0
 28 18  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  6
  8 47  1  0
  9 48  1  1
 10 49  1  6
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  1
 26 68  1  0
 26 69  1  0
 26 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  6
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END

  Mrv1652307012121323D          

 89 92  0  0  0  0            999 V2000
    7.8535    0.8200   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    0.7524   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.5603   -0.9920 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1691   -0.6751   -0.3603 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7381   -1.0796   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7111   -2.4011    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.3560    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -3.5930   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.1630    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6492    1.1375   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7831    2.2019    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    1.2577   -1.2750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4758    0.5744   -0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4586    1.2913    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8727    1.2429    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0398    0.3767   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2842    1.7398   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -0.6227   -1.3588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1504   -0.3740   -1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7575   -1.4415    1.0982 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2908   -0.7168   -0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1170   -1.5718   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    0.9176    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4780    2.1930    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   -0.2669    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    0.7434   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087    0.9539   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    1.4880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5281   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -1.5148   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.6866    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.3576   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -3.7664   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.0291    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    1.2100   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    3.0595   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6642   -1.6531   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9962   -2.5397    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.1786    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.2378   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.6566   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.6097   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    1.1053    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    3.0107    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    2.0945    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1920   -0.0832    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 23 28  1  0  0  0  0
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 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
  2 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 35  9  1  0  0  0  0
 35 13  1  0  0  0  0
 32 15  1  0  0  0  0
 28 18  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5 46  1  6  0  0  0
  8 47  1  0  0  0  0
  9 48  1  1  0  0  0
 10 49  1  6  0  0  0
 11 50  1  0  0  0  0
 12 51  1  0  0  0  0
 12 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  1  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 22 65  1  0  0  0  0
 22 66  1  0  0  0  0
 23 67  1  1  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 31 76  1  0  0  0  0
 33 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 36 80  1  0  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 37 83  1  6  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 39 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010476

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O6/c1-19(2)20(3)9-10-22(29(37)38)28-25(36)17-33(8)24-11-12-26-30(5,23(24)13-16-32(28,33)7)15-14-27(39-21(4)35)31(26,6)18-34/h11,13,19,22,25-28,34,36H,3,9-10,12,14-18H2,1-2,4-8H3,(H,37,38)/t22-,25-,26-,27+,28+,30-,31-,32-,33+/m1/s1

> <INCHI_KEY>
USCUFHFTPQCOLH-YXMYOOBPSA-N

> <FORMULA>
C33H50O6

> <MOLECULAR_WEIGHT>
542.757

> <EXACT_MASS>
542.36073933

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.99513880277088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
4.477018504666667

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.658512381183563

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.749322250461748

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7865977773011776

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
153.34740000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 92  0  0  0  0  0  0  0  0999 V2000
    7.8535    0.8200   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    0.7524   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.5603   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -0.6751   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -1.0796   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7111   -2.4011    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.3560    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -3.5930   -0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935   -0.1630    0.0454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6492    1.1375   -0.7135 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7831    2.2019    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    1.2577   -1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758    0.5744   -0.1833 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4586    1.2913    1.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9064    0.1718   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5215    0.6012   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    0.0761   -1.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5670    0.2110   -0.4239 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0422   -0.8152    0.5267 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4096   -2.2270    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167   -0.4433    1.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0093   -0.4306    1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6302    0.4816    0.8845 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0157    0.2442    0.9147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8727    1.2429    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3473    1.0454    1.3956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3640    2.3385    1.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0398    0.3767   -0.4790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2842    1.7398   -1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7572   -0.6227   -1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1504   -0.3740   -1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5377   -0.7339    0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7509   -1.4606    1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575   -1.4415    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.7168   -0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1170   -1.5718   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    0.9176    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4780    2.1930    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   -0.2669    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    0.7434   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087    0.9539   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    1.4880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5281   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358   -1.5148   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4175   -0.6866    0.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.3576   -1.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -3.7664   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8592    0.0291    1.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    1.2100   -1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581    3.0595   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    2.3296   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    0.7145   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077    2.4055    1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1882    0.9317    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5589    1.2215    1.6156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0420    1.2575   -2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380   -0.9614   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    0.6768   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.1985   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.8802    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -2.6011    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.4496   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.5991    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -1.1176    2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3073    0.0173    2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -1.4338    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4334    1.5284    1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6314    0.1802    2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8204    1.9909    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6734    0.8011    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4666    2.4386   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2240    2.1971   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834    1.5784   -2.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4615   -0.5246   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -1.6531   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6428   -1.1509   -1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1621   -2.1488    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962   -2.5397    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -1.1786    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625   -1.2378   -2.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.6566   -1.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -2.6097   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    1.1053    0.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5540    3.0107    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    2.0945    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    2.3287    1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946   -0.3704    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6877   -1.2074    0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920   -0.0832    2.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 23 28  1  0
 28 29  1  6
 28 30  1  0
 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
  2 37  1  0
 37 38  1  0
 37 39  1  0
 35  9  1  0
 35 13  1  0
 32 15  1  0
 28 18  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  6
  8 47  1  0
  9 48  1  1
 10 49  1  6
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  1
 26 68  1  0
 26 69  1  0
 26 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  6
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.854   0.820  -2.050  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.155   0.752  -0.899  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.646   0.560  -0.992  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.169  -0.675  -0.360  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.738  -1.080  -0.428  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.711  -2.401   0.335  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.539  -2.356   1.558  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.878  -3.593  -0.318  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.693  -0.163   0.045  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.649   1.137  -0.714  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.783   2.202   0.206  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.202   1.258  -1.275  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.476   0.574  -0.183  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.459   1.291   1.126  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.906   0.172  -0.533  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.522   0.601  -1.626  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.924   0.076  -1.798  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.567   0.211  -0.424  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.042  -0.815   0.527  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.410  -2.227   0.229  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.517  -0.443   1.906  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.009  -0.431   1.917  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.630   0.482   0.885  0.00  0.00           C+0
HETATM   24  O   UNK     0      -7.016   0.244   0.915  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.873   1.243   1.344  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.347   1.045   1.396  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.364   2.338   1.694  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.040   0.377  -0.479  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.284   1.740  -1.157  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.757  -0.623  -1.359  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.150  -0.374  -1.341  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.538  -0.734   0.422  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.751  -1.461   1.157  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.758  -1.442   1.098  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.291  -0.717  -0.076  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.117  -1.572  -1.302  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.894   0.918   0.361  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.478   2.193   1.091  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.864  -0.267   1.261  0.00  0.00           C+0
HETATM   40  H   UNK     0       7.383   0.743  -3.023  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.909   0.954  -1.994  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.207   1.488  -0.500  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.422   0.528  -2.073  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.836  -1.515  -0.763  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.418  -0.687   0.759  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.572  -1.358  -1.531  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.603  -3.766  -1.285  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.859   0.029   1.149  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.272   1.210  -1.592  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.658   3.059  -0.265  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.925   2.330  -1.339  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.094   0.715  -2.211  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.608   2.406   1.022  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.188   0.932   1.861  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.559   1.222   1.616  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.042   1.258  -2.303  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.838  -0.961  -2.112  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.476   0.677  -2.542  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.170   1.198  -0.025  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.575  -2.880   0.626  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.307  -2.601   0.758  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.414  -2.450  -0.858  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.181   0.599   2.153  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.169  -1.118   2.689  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.307   0.017   2.913  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.482  -1.434   1.931  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.433   1.528   1.242  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.631   0.180   2.013  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.820   1.991   1.677  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.673   0.801   0.353  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.467   2.439  -0.930  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.224   2.197  -0.803  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.283   1.578  -2.260  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.462  -0.525  -2.422  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.664  -1.653  -0.962  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.643  -1.151  -1.670  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.162  -2.149   1.887  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.996  -2.540   0.933  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.178  -1.179   2.076  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.663  -1.238  -2.186  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.052  -1.657  -1.609  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.434  -2.610  -1.072  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.980   1.105   0.098  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.554   3.011   0.364  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.484   2.095   1.548  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.210   2.329   1.916  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.895  -0.370   1.731  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.688  -1.207   0.731  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.192  -0.083   2.129  0.00  0.00           H+0
CONECT    1    2   40   41                                                  
CONECT    2    1    3   37                                                  
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6    9   46                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   47                                                       
CONECT    9    5   10   35   48                                             
CONECT   10    9   11   12   49                                             
CONECT   11   10   50                                                       
CONECT   12   10   13   51   52                                             
CONECT   13   12   14   15   35                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16   32                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   28   59                                             
CONECT   19   18   20   21   32                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   22   63   64                                             
CONECT   22   21   23   65   66                                             
CONECT   23   22   24   28   67                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   68   69   70                                             
CONECT   27   25                                                            
CONECT   28   23   29   30   18                                             
CONECT   29   28   71   72   73                                             
CONECT   30   28   31   74   75                                             
CONECT   31   30   76                                                       
CONECT   32   19   33   15                                                  
CONECT   33   32   34   77                                                  
CONECT   34   33   35   78   79                                             
CONECT   35   34   36    9   13                                             
CONECT   36   35   80   81   82                                             
CONECT   37    2   38   39   83                                             
CONECT   38   37   84   85   86                                             
CONECT   39   37   87   88   89                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    5                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   12                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   22                                                            
CONECT   67   23                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
CONECT   71   29                                                            
CONECT   72   29                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
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
    7.8535    0.8200   -2.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549    0.7524   -0.8987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6458    0.5603   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1691   -0.6751   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381   -1.0796   -0.4276 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7111   -2.4011    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -2.3560    1.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7831    2.2019    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1504   -0.3740   -1.3406 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7575   -1.4415    1.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908   -0.7168   -0.0761 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1170   -1.5718   -1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8941    0.9176    0.3611 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4780    2.1930    1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8637   -0.2669    1.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3835    0.7434   -3.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9087    0.9539   -1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2067    1.4880   -0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.5281   -2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8380   -0.9614   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4761    0.6768   -2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1704    1.1985   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -2.8802    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -2.6011    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -2.4496   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807    0.5991    2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3073    0.0173    2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4824   -1.4338    1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6734    0.8011    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4615   -0.5246   -2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -1.6531   -0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
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 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
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 23 28  1  0
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 30 31  1  0
 19 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  6
  2 37  1  0
 37 38  1  0
 37 39  1  0
 35  9  1  0
 35 13  1  0
 32 15  1  0
 28 18  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  5 46  1  6
  8 47  1  0
  9 48  1  1
 10 49  1  6
 11 50  1  0
 12 51  1  0
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  1
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 22 65  1  0
 22 66  1  0
 23 67  1  1
 26 68  1  0
 26 69  1  0
 26 70  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 36 80  1  0
 36 81  1  0
 36 82  1  0
 37 83  1  6
 38 84  1  0
 38 85  1  0
 38 86  1  0
 39 87  1  0
 39 88  1  0
 39 89  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
29-Hydroxydehydropachymate	Generator
(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5-(Acetyloxy)-13-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₃H₅₀O₆

Average Mass

542.7570 Da

Monoisotopic Mass

542.36074 Da

IUPAC Name

(2R)-2-[(2S,5S,6S,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-6-(hydroxymethyl)-2,6,11,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C33H50O6/c1-19(2)20(3)9-10-22(29(37)38)28-25(36)17-33(8)24-11-12-26-30(5,23(24)13-16-32(28,33)7)15-14-27(39-21(4)35)31(26,6)18-34/h11,13,19,22,25-28,34,36H,3,9-10,12,14-18H2,1-2,4-8H3,(H,37,38)/t22-,25-,26-,27+,28+,30-,31-,32-,33+/m1/s1

InChI Key

USCUFHFTPQCOLH-YXMYOOBPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Poria	NPAtlas	22083926

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
Ergostane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Monohydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
Steroid acid
14-alpha-methylsteroid
Hydroxysteroid
16-hydroxysteroid
16-alpha-hydroxysteroid
Delta-7-steroid
Steroid
Medium-chain fatty acid
Hydroxy fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Fatty acid
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Primary alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	5.97	ALOGPS
logP	4.48	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.75	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	153.35 m³·mol⁻¹	ChemAxon
Polarizability	63 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

NPAtlas ID

NPA003719

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78436664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137355885

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cai TG, Cai Y: Triterpenes from the fungus Poria cocos and their inhibitory activity on nitric oxide production in mouse macrophages via blockade of activating protein-1 pathway. Chem Biodivers. 2011 Nov;8(11):2135-43. doi: 10.1002/cbdv.201100013. [PubMed:22083926 ]

Showing NP-Card for 29-Hydroxydehydropachymic acid (NP0010476)

MOL for NP0010476 (29-Hydroxydehydropachymic acid)

3D MOL for NP0010476 (29-Hydroxydehydropachymic acid)

3D SDF for NP0010476 (29-Hydroxydehydropachymic acid)

3D-SDF for NP0010476 (29-Hydroxydehydropachymic acid)

PDB for NP0010476 (29-Hydroxydehydropachymic acid)

3D PDB for NP0010476 (29-Hydroxydehydropachymic acid)

SMILES for NP0010476 (29-Hydroxydehydropachymic acid)

INCHI for NP0010476 (29-Hydroxydehydropachymic acid)

Structure for NP0010476 (29-Hydroxydehydropachymic acid)

3D Structure for NP0010476 (29-Hydroxydehydropachymic acid)