NP-MRD: Showing NP-Card for Ganoderic acid α (NP0023878)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2021-01-06 08:54:32 UTC

Updated at

2021-07-15 17:42:56 UTC

NP-MRD ID

NP0023878

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoderic acid α

Provided By

NPAtlas

Description

Ganoderic acid alpha is also known as ganoderate a. Ganoderic acid α is found in Ganoderma lucidum. It was first documented in 1998 (PMID: 9862140). Based on a literature review very few articles have been published on Ganoderic acid alpha.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108213D          

 87 90  0  0  0  0            999 V2000
    0.5195   -5.0281    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -3.5676    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -3.1334    2.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -2.6449    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.2547    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5185   -1.0431    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -1.8426    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.0297    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.1192   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.3961   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    3.4170   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    2.5174   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1986    1.2521    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6737    1.2396    0.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1692    2.3558    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    1.4920   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -0.0408    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9889   -0.7250   -0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -1.0372    1.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3071   -1.2085   -0.1244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5145    0.0332   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4440    0.2698   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    1.0432   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4762    1.6221    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.7852   -1.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0712    1.9812   -2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.0189   -1.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0173   -0.0530   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9950   -1.0610   -0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2312   -2.2266    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.3961   -0.7490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9034    0.2363    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.1379    1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.0298    0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3298    0.2251    0.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5441   -1.0049    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    1.0554    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    0.7499    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.1986    1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.3955   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573   -0.9702   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -5.2903    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -5.5429    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -5.3702    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -1.1015    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    3.3229    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    2.9231   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    1.1846    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387    2.1547    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    3.3474    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.2462    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596    0.6002   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    2.4173   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    1.6652   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    0.1215    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -0.3354   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.9925    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -0.6290    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -1.2837   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -2.1454   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.6470   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.3818   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    1.1666   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.8963    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.2071    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.3684    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.8150   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    1.9534   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    0.4454   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.6498   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.3619    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.5031   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -2.0326    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.1733   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -2.4465    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.2410   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.2640   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.9832    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.2484   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -0.0634    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048   -1.3320    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -0.7670   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -1.8330    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081    2.9826    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.3176   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.8838   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.3483   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40  5  1  0  0  0  0
 21  8  1  0  0  0  0
 40 23  1  0  0  0  0
 21 13  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  1  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  1  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  1  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  1  0  0  0
 29 72  1  6  0  0  0
 30 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
 31 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  1  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 39 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
M  END

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    0.5195   -5.0281    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -3.5676    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -3.1334    2.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -2.6449    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.2547    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5185   -1.0431    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -1.8426    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.0297    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.1192   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.3961   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    3.4170   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    2.5174   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.2521    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6737    1.2396    0.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1692    2.3558    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    1.4920   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -0.0408    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9889   -0.7250   -0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -1.0372    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.2085   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    0.0332   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4440    0.2698   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    1.0432   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4762    1.6221    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.7852   -1.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0712    1.9812   -2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.0189   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.0530   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9950   -1.0610   -0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2312   -2.2266    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.3961   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.2363    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.1379    1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.0298    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    0.2251    0.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5441   -1.0049    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    1.0554    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    0.7499    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.1986    1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.3955   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573   -0.9702   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -5.2903    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -5.5429    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -5.3702    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -1.1015    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    3.3229    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    2.9231   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    1.1846    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387    2.1547    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    3.3474    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.2462    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596    0.6002   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    2.4173   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    1.6652   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    0.1215    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -0.3354   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.9925    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -0.6290    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -1.2837   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -2.1454   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.6470   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.3818   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    1.1666   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.8963    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.2071    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.3684    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.8150   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    1.9534   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    0.4454   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.6498   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.3619    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.5031   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -2.0326    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.1733   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -2.4465    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.2410   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.2640   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.9832    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.2484   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -0.0634    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048   -1.3320    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -0.7670   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -1.8330    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081    2.9826    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.3176   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.8838   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.3483   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  9 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 28 40  1  0
 40 41  1  6
 40  5  1  0
 21  8  1  0
 40 23  1  0
 21 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  1
 12 46  1  0
 12 47  1  0
 13 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  1
 29 72  1  6
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  1
 36 81  1  0
 36 82  1  0
 36 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
M  END


  Mrv1652307042108213D          

 87 90  0  0  0  0            999 V2000
    0.5195   -5.0281    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -3.5676    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -3.1334    2.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -2.6449    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.2547    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5185   -1.0431    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -1.8426    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.0297    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.1192   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.3961   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    3.4170   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    2.5174   -0.2427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1986    1.2521    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6737    1.2396    0.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1692    2.3558    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    1.4920   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -0.0408    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9889   -0.7250   -0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -1.0372    1.1183 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3071   -1.2085   -0.1244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5145    0.0332   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4440    0.2698   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    1.0432   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4762    1.6221    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.7852   -1.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0712    1.9812   -2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.0189   -1.2239 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0173   -0.0530   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9950   -1.0610   -0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2312   -2.2266    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.3961   -0.7490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9034    0.2363    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.1379    1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.0298    0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3298    0.2251    0.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5441   -1.0049    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    1.0554    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    0.7499    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.1986    1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.3955   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573   -0.9702   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -5.2903    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -5.5429    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -5.3702    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -1.1015    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    3.3229    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    2.9231   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    1.1846    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387    2.1547    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    3.3474    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.2462    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596    0.6002   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    2.4173   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    1.6652   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    0.1215    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -0.3354   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.9925    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -0.6290    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -1.2837   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -2.1454   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.6470   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.3818   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    1.1666   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.8963    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.2071    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.3684    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.8150   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    1.9534   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    0.4454   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.6498   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.3619    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.5031   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -2.0326    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.1733   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -2.4465    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.2410   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.2640   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.9832    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.2484   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -0.0634    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048   -1.3320    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -0.7670   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -1.8330    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081    2.9826    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.3176   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.8838   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.3483   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
  9 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40  5  1  0  0  0  0
 21  8  1  0  0  0  0
 40 23  1  0  0  0  0
 21 13  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
  5 45  1  1  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  1  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  1  0  0  0
 18 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  1  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  1  0  0  0
 29 72  1  6  0  0  0
 30 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
 31 77  1  0  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 35 80  1  1  0  0  0
 36 81  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 39 84  1  0  0  0  0
 41 85  1  0  0  0  0
 41 86  1  0  0  0  0
 41 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023878

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)/t15-,16-,19-,21+,22+,23-,27-,30+,31+,32+/m1/s1

> <INCHI_KEY>
QVALJVWVGGEFKU-RTSZMLJOSA-N

> <FORMULA>
C32H46O9

> <MOLECULAR_WEIGHT>
574.711

> <EXACT_MASS>
574.314183061

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.1900175350209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,6R)-6-[(2S,5S,7R,11R,12R,14R,15R,16S)-16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.0293488539999975

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.592908533682035

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.196718303930791

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785799997740134

> <JCHEM_POLAR_SURFACE_AREA>
155.26999999999998

> <JCHEM_REFRACTIVITY>
149.419

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6R)-6-[(2S,5S,7R,11R,12R,14R,15R,16S)-16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 90  0  0  0  0  0  0  0  0999 V2000
    0.5195   -5.0281    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -3.5676    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -3.1334    2.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -2.6449    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.2547    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5185   -1.0431    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -1.8426    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.0297    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.1192   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.3961   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    3.4170   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    2.5174   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.2521    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6737    1.2396    0.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1692    2.3558    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    1.4920   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -0.0408    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9889   -0.7250   -0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -1.0372    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.2085   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    0.0332   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4440    0.2698   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    1.0432   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4762    1.6221    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.7852   -1.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0712    1.9812   -2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.0189   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.0530   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9950   -1.0610   -0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2312   -2.2266    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.3961   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.2363    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.1379    1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.0298    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    0.2251    0.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5441   -1.0049    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    1.0554    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    0.7499    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.1986    1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.3955   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573   -0.9702   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -5.2903    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -5.5429    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -5.3702    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -1.1015    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    3.3229    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    2.9231   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    1.1846    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387    2.1547    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    3.3474    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.2462    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596    0.6002   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    2.4173   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    1.6652   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    0.1215    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -0.3354   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.9925    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -0.6290    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -1.2837   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -2.1454   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.6470   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.3818   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    1.1666   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.8963    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.2071    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.3684    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.8150   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    1.9534   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    0.4454   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.6498   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.3619    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.5031   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -2.0326    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.1733   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -2.4465    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.2410   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.2640   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.9832    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.2484   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -0.0634    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048   -1.3320    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -0.7670   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -1.8330    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081    2.9826    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.3176   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.8838   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.3483   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  9 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 28 40  1  0
 40 41  1  6
 40  5  1  0
 21  8  1  0
 40 23  1  0
 21 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  1
 12 46  1  0
 12 47  1  0
 13 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  1
 29 72  1  6
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  1
 36 81  1  0
 36 82  1  0
 36 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       0.520  -5.028   1.195  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.423  -3.568   1.494  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.666  -3.133   2.648  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.065  -2.645   0.522  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.005  -1.255   0.895  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.519  -1.043   0.876  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.205  -1.843   1.518  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.139   0.030   0.152  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.416   1.119  -0.070  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.083   2.396  -0.366  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.475   3.417  -0.724  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.578   2.517  -0.243  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.199   1.252   0.243  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.674   1.240   0.169  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.169   2.356   1.102  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.277   1.492  -1.164  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.258  -0.041   0.712  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.989  -0.725  -0.287  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.163  -1.037   1.118  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.307  -1.208  -0.124  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.515   0.033  -0.366  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.444   0.270  -1.861  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.035   1.043  -0.002  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.476   1.622   1.318  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.755   1.785  -1.078  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.071   1.981  -2.246  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.027   1.019  -1.224  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.017  -0.053  -0.101  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.995  -1.061  -0.532  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.231  -2.227   0.374  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.331  -0.396  -0.749  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.903   0.236   0.438  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.358   0.138   1.511  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.169   1.030   0.420  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.330   0.225   0.964  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.544  -1.005   0.145  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.559   1.055   1.043  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.611   0.750   0.409  0.00  0.00           O+0
HETATM   39  O   UNK     0       8.536   2.199   1.842  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.553  -0.396  -0.160  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.157  -0.970  -1.482  0.00  0.00           C+0
HETATM   42  H   UNK     0      -0.147  -5.290   0.356  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.078  -5.543   2.095  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.549  -5.370   1.074  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.309  -1.101   1.928  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.725   3.323   0.535  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.937   2.923  -1.180  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.936   1.185   1.344  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.239   2.155   1.319  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.013   3.347   0.623  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.618   2.246   2.058  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.260   0.600  -1.846  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.931   2.417  -1.663  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.383   1.665  -0.992  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.981   0.122   1.535  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.865  -0.335  -0.442  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.691  -1.992   1.310  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.630  -0.629   1.968  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.059  -1.284  -0.971  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.761  -2.145  -0.172  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.798  -0.647  -2.419  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.375   0.382  -2.212  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.958   1.167  -2.200  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.657   0.896   2.103  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.434   2.207   1.200  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.274   2.368   1.633  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.052   2.815  -0.715  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.687   1.953  -3.007  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.105   0.445  -2.167  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.932   1.650  -1.148  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.232   0.362   0.870  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.742  -1.503  -1.539  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.872  -2.033   1.418  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.834  -3.173  -0.048  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.332  -2.446   0.522  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.042  -1.241  -1.018  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.315   0.264  -1.643  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.043   1.983   0.946  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.397   1.248  -0.644  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.050  -0.063   2.009  0.00  0.00           H+0
HETATM   81  H   UNK     0       8.605  -1.332   0.286  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.394  -0.767  -0.930  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.899  -1.833   0.458  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.008   2.983   1.521  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.226  -0.318  -2.344  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.757  -1.884  -1.743  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.891  -1.348  -1.441  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   40   45                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   21                                                  
CONECT    9    8   10   23                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   46   47                                             
CONECT   13   12   14   21   48                                             
CONECT   14   13   15   16   17                                             
CONECT   15   14   49   50   51                                             
CONECT   16   14   52   53   54                                             
CONECT   17   14   18   19   55                                             
CONECT   18   17   56                                                       
CONECT   19   17   20   57   58                                             
CONECT   20   19   21   59   60                                             
CONECT   21   20   22    8   13                                             
CONECT   22   21   61   62   63                                             
CONECT   23    9   24   25   40                                             
CONECT   24   23   64   65   66                                             
CONECT   25   23   26   27   67                                             
CONECT   26   25   68                                                       
CONECT   27   25   28   69   70                                             
CONECT   28   27   29   40   71                                             
CONECT   29   28   30   31   72                                             
CONECT   30   29   73   74   75                                             
CONECT   31   29   32   76   77                                             
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   78   79                                             
CONECT   35   34   36   37   80                                             
CONECT   36   35   81   82   83                                             
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   84                                                       
CONECT   40   28   41    5   23                                             
CONECT   41   40   85   86   87                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    5                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   24                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   35                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   39                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  180    0
END

RDKit          3D

87 90  0  0  0  0  0  0  0  0999 V2000
    0.5195   -5.0281    1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4227   -3.5676    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -3.1334    2.6478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650   -2.6449    0.5218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0047   -1.2547    0.8945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5185   -1.0431    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2046   -1.8426    1.5175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1385    0.0297    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    1.1192   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833    2.3961   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4748    3.4170   -0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    2.5174   -0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986    1.2521    0.2431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6737    1.2396    0.1693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1692    2.3558    1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2768    1.4920   -1.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2577   -0.0408    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9889   -0.7250   -0.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1629   -1.0372    1.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -1.2085   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145    0.0332   -0.3656 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4440    0.2698   -1.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0348    1.0432   -0.0023 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4762    1.6221    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.7852   -1.0784 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0712    1.9812   -2.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0275    1.0189   -1.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0173   -0.0530   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9950   -1.0610   -0.5320 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2312   -2.2266    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306   -0.3961   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034    0.2363    0.4376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    0.1379    1.5112 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.0298    0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298    0.2251    0.9644 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5441   -1.0049    0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5586    1.0554    1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6106    0.7499    0.4094 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5359    2.1986    1.8420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526   -0.3955   -0.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1573   -0.9702   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -5.2903    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -5.5429    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -5.3702    1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3089   -1.1015    1.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7255    3.3229    0.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9365    2.9231   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    1.1846    1.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2387    2.1547    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0128    3.3474    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    2.2462    2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2596    0.6002   -1.8461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9306    2.4173   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3831    1.6652   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9813    0.1215    1.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8655   -0.3354   -0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6911   -1.9925    1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6298   -0.6290    1.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592   -1.2837   -0.9706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612   -2.1454   -0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.6470   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753    0.3818   -2.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    1.1666   -2.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.8963    2.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.2071    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.3684    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0520    2.8150   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    1.9534   -3.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    0.4454   -2.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    1.6498   -1.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    0.3619    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.5031   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723   -2.0326    1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -3.1733   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -2.4465    0.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.2410   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    0.2640   -1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430    1.9832    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3973    1.2484   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499   -0.0634    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048   -1.3320    0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3936   -0.7670   -0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992   -1.8330    0.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0081    2.9826    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -0.3176   -2.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7574   -1.8838   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912   -1.3483   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  1
 14 16  1  0
 14 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  6
  9 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  2  0
 37 39  1  0
 28 40  1  0
 40 41  1  6
 40  5  1  0
 21  8  1  0
 40 23  1  0
 21 13  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  5 45  1  1
 12 46  1  0
 12 47  1  0
 13 48  1  1
 15 49  1  0
 15 50  1  0
 15 51  1  0
 16 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  1
 18 56  1  0
 19 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 22 61  1  0
 22 62  1  0
 22 63  1  0
 24 64  1  0
 24 65  1  0
 24 66  1  0
 25 67  1  1
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  1
 29 72  1  6
 30 73  1  0
 30 74  1  0
 30 75  1  0
 31 76  1  0
 31 77  1  0
 34 78  1  0
 34 79  1  0
 35 80  1  1
 36 81  1  0
 36 82  1  0
 36 83  1  0
 39 84  1  0
 41 85  1  0
 41 86  1  0
 41 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ganoderate a	Generator
Ganoderate alpha	Generator
Ganoderate α	Generator
Ganoderic acid a	Generator
Ganoderic acid α	Generator
(6R)-6-[(2S,5S,7R,11R,12R,14R,15R,16S)-16-(Acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate	Generator

Chemical Formula

C₃₂H₄₆O₉

Average Mass

574.7110 Da

Monoisotopic Mass

574.31418 Da

IUPAC Name

(2R,6R)-6-[(2S,5S,7R,11R,12R,14R,15R,16S)-16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

(2R,6R)-6-[(2S,5S,7R,11R,12R,14R,15R,16S)-16-(acetyloxy)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-9,17-dioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC(=O)CC(C)C(O)=O)[C@H]1C[C@@H](O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O

InChI Identifier

InChI=1S/C32H46O9/c1-15(11-18(34)12-16(2)28(39)40)19-13-23(37)32(8)24-20(35)14-21-29(4,5)22(36)9-10-30(21,6)25(24)26(38)27(31(19,32)7)41-17(3)33/h15-16,19,21-23,27,36-37H,9-14H2,1-8H3,(H,39,40)/t15-,16?,19-,21+,22+,23-,27-,30+,31+,32+/m1/s1

InChI Key

QVALJVWVGGEFKU-RTSZMLJOSA-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
Ganoderma lucidum	NPAtlas	9862140

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.4	ALOGPS
logP	3.03	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	4.2	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	155.27 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	149.42 m³·mol⁻¹	ChemAxon
Polarizability	62.19 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

NPA013067

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040962

Chemspider ID

20020595

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21146983

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

el-Mekkawy S, Meselhy MR, Nakamura N, Tezuka Y, Hattori M, Kakiuchi N, Shimotohno K, Kawahata T, Otake T: Anti-HIV-1 and anti-HIV-1-protease substances from Ganoderma lucidum. Phytochemistry. 1998 Nov;49(6):1651-7. doi: 10.1016/s0031-9422(98)00254-4. [PubMed:9862140 ]

Showing NP-Card for Ganoderic acid α (NP0023878)

MOL for NP0023878 (Ganoderic acid α)

3D MOL for NP0023878 (Ganoderic acid α)

3D SDF for NP0023878 (Ganoderic acid α)

3D-SDF for NP0023878 (Ganoderic acid α)

PDB for NP0023878 (Ganoderic acid α)

3D PDB for NP0023878 (Ganoderic acid α)

SMILES for NP0023878 (Ganoderic acid α)

INCHI for NP0023878 (Ganoderic acid α)

Structure for NP0023878 (Ganoderic acid α)

3D Structure for NP0023878 (Ganoderic acid α)