NP-MRD: Showing NP-Card for 3α-acetylpolyporenic acid A (NP0005697)

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Record Information

Version

2.0

Created at

2020-12-09 02:52:36 UTC

Updated at

2021-07-15 16:52:44 UTC

NP-MRD ID

NP0005697

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3α-acetylpolyporenic acid A

Provided By

NPAtlas

Description

3Alpha-acetylpolyporenic acid A is also known as 3a-acetylpolyporenate a. 3α-acetylpolyporenic acid A is found in Fomitopsis and Fomitopsis betulina. Based on a literature review very few articles have been published on 3alpha-acetylpolyporenic acid A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

 90 93  0  0  0  0            999 V2000
    6.3979    1.7120   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    1.2251   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.1281   -1.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2675   -0.0506   -0.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7174   -1.4260   -0.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7658   -2.2151    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.5663    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4404   -1.0717    1.9885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9567   -0.8273    2.3133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2439   -1.3541    1.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1017   -2.8400    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.7197    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.0742   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.7094   -1.4647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7693   -1.5017   -1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4599   -2.7149   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.9641    0.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.5295   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -0.8075   -0.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2926   -1.1897   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.6667    0.2071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9904   -0.9554    0.8697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5935    0.1805    0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3489    0.9476    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    1.0862    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3399    1.9254    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3526    0.5224    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    1.0999   -0.5423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0955    1.2756   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    2.5043    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.6642   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6223    1.1988    0.8176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7724    0.2428    1.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4858    2.0774   -0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8875    3.4702   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.4598    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    2.0268    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.2484    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    1.1242   -3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    2.6997   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -0.5668   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -0.7395   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.4824    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    0.5410   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -1.9074   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.6616    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -3.1313    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -2.5629    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -2.6769    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -1.8031    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.1210    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.1972    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.4763    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -3.4108    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -3.2693    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -3.0541    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -2.7833   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -1.2228   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.8053   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -2.8255   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.9116   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.8808    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.0270    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.5169   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -1.4308   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -2.1837   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -2.5495   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.1396    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491   -0.6068    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -1.7044    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -0.2307   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369    1.5100    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    2.9599    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4172    2.0274    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    2.2144   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.4109   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    0.4675   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565    3.1825   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    2.5098    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    3.0005    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    1.1613   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    1.5841    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    2.0950    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.8664    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.3273    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    2.2104    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    4.0883    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    3.8836   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881    3.5331   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -0.4757    1.5870 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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 13 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
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17  7  1  0  0  0  0
 31 19  1  0  0  0  0
 17 10  1  0  0  0  0
 33 12  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  6  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  1  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  6  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
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 21 68  1  0  0  0  0
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 22 70  1  0  0  0  0
 23 71  1  6  0  0  0
 26 72  1  0  0  0  0
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 26 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 31 81  1  6  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  1  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
    6.3979    1.7120   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    1.2251   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.1281   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.0506   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -1.4260   -0.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7658   -2.2151    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.5663    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4404   -1.0717    1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -0.8273    2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.3541    1.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1017   -2.8400    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.7197    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.0742   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.7094   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -1.5017   -1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4599   -2.7149   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.9641    0.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.5295   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -0.8075   -0.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2926   -1.1897   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.6667    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -0.9554    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    0.1805    0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3489    0.9476    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    1.0862    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3399    1.9254    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3526    0.5224    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    1.0999   -0.5423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0955    1.2756   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    2.5043    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.6642   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6223    1.1988    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    0.2428    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858    2.0774   -0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8875    3.4702   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.4598    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    2.0268    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.2484    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    1.1242   -3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    2.6997   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -0.5668   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -0.7395   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.4824    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    0.5410   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -1.9074   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.6616    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -3.1313    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -2.5629    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -2.6769    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -1.8031    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.1210    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.1972    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.4763    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -3.4108    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -3.2693    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -3.0541    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -2.7833   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -1.2228   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.8053   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -2.8255   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.9116   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.8808    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.0270    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.5169   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -1.4308   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -2.1837   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -2.5495   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.1396    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491   -0.6068    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -1.7044    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -0.2307   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8926    2.9599    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4172    2.0274    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    2.2144   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.4109   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    0.4675   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565    3.1825   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    2.5098    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    3.0005    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    1.1613   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    1.5841    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    2.0950    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.8664    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.3273    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    2.2104    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    4.0883    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    3.8836   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881    3.5331   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -0.4757    1.5870 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 13 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
 28 31  1  0
 31 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 17  7  1  0
 31 19  1  0
 17 10  1  0
 33 12  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  1
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  6
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
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 26 72  1  0
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 29 75  1  0
 29 76  1  0
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 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  1
 35 87  1  0
 35 88  1  0
 35 89  1  0
 38 90  1  0
M  END


  Mrv1652307012118043D          

 90 93  0  0  0  0            999 V2000
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    6.1674    1.2251   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.1281   -1.0516 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2675   -0.0506   -0.3042 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7174   -1.4260   -0.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7658   -2.2151    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.5663    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4404   -1.0717    1.9885 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9567   -0.8273    2.3133 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2439   -1.3541    1.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1017   -2.8400    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.7197    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5808    2.0268    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.2484    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4375   -0.5668   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4590    0.4824    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6675   -1.9074   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.6616    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -3.1313    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -2.5629    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 17  1  0  0  0  0
 17 18  1  6  0  0  0
 13 19  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
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 28 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 17  7  1  0  0  0  0
 31 19  1  0  0  0  0
 17 10  1  0  0  0  0
 33 12  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  6  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  1  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  0  0  0  0
  9 53  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 15 59  1  6  0  0  0
 16 60  1  0  0  0  0
 18 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 21 67  1  0  0  0  0
 21 68  1  0  0  0  0
 22 69  1  0  0  0  0
 22 70  1  0  0  0  0
 23 71  1  6  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 26 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
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 30 80  1  0  0  0  0
 31 81  1  6  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 84  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  1  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 35 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005697

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O5/c1-19(21(3)29(36)37)10-11-20(2)23-14-17-32(8)24-12-13-26-30(5,6)28(38-22(4)34)15-16-31(26,7)25(24)18-27(35)33(23,32)9/h20-21,23,26-28,35H,1,10-18H2,2-9H3,(H,36,37)/t20-,21+,23-,26-,27+,28-,31-,32+,33+/m1/s1

> <INCHI_KEY>
RBSWPLGAXXFHGY-JJAAPAMKSA-N

> <FORMULA>
C33H52O5

> <MOLECULAR_WEIGHT>
528.774

> <EXACT_MASS>
528.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.517483673639205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6R)-6-[(2S,5R,7S,11S,14R,15R,16S)-5-(acetyloxy)-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.33

> <JCHEM_LOGP>
6.197665047999999

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.481584790765755

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2949595829924193

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
150.37910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6R)-6-[(2S,5R,7S,11S,14R,15R,16S)-5-(acetyloxy)-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
    6.3979    1.7120   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    1.2251   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6087   -0.1281   -1.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2675   -0.0506   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -1.4260   -0.1483 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7658   -2.2151    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502   -1.5663    0.5615 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4404   -1.0717    1.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -0.8273    2.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -1.3541    1.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1017   -2.8400    1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -0.7197    0.7725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5314   -1.0742   -0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6877   -1.7094   -1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -1.5017   -1.3107 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4599   -2.7149   -1.5408 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199   -0.9641    0.0106 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.5295   -0.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812   -0.8075   -0.6434 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2926   -1.1897   -2.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -1.6667    0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9904   -0.9554    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5935    0.1805    0.1177 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3489    0.9476    1.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7082    1.0862    1.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3399    1.9254    2.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3526    0.5224    0.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    1.0999   -0.5423 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0955    1.2756   -1.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902    2.5043    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1925    0.6642   -0.4517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6223    1.1988    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724    0.2428    1.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858    2.0774   -0.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8875    3.4702   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.4598    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    2.0268    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.2484    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1795    1.1242   -3.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8074    2.6997   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -0.5668   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3436   -0.7395   -0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.4824    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    0.5410   -1.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -1.9074   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0817   -1.6616    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362   -3.1313    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -2.5629    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -2.6769    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8883   -1.8031    2.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9498   -0.1210    2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7724    0.1972    2.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7188   -1.4763    3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -3.4108    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -3.2693    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697   -3.0541    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9249   -2.7833   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -1.2228   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.8053   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -2.8255   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.9116   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.8808    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.0270    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.5169   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -1.4308   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -2.1837   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -2.5495   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.1396    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491   -0.6068    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -1.7044    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3682   -0.2307   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0369    1.5100    3.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8926    2.9599    2.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4172    2.0274    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209    2.2144   -2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2670    1.4109   -2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8143    0.4675   -2.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3565    3.1825   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409    2.5098    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    3.0005    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    1.1613   -1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3913    1.5841    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699    2.0950    0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1155    0.8664    2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044   -0.3273    2.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5340    2.2104    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    4.0883    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0807    3.8836   -1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8881    3.5331   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969   -0.4757    1.5870 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 13 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
 28 31  1  0
 31 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 17  7  1  0
 31 19  1  0
 17 10  1  0
 33 12  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  1
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  6
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  1
 35 87  1  0
 35 88  1  0
 35 89  1  0
 38 90  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       6.398   1.712  -2.424  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.167   1.225  -1.216  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.609  -0.128  -1.052  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.268  -0.051  -0.304  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.717  -1.426  -0.148  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.766  -2.215   0.656  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.450  -1.566   0.562  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.440  -1.072   1.988  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.957  -0.827   2.313  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.244  -1.354   1.139  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.102  -2.840   1.263  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.033  -0.720   0.773  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.531  -1.074  -0.413  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.688  -1.709  -1.465  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.769  -1.502  -1.311  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.460  -2.715  -1.541  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.220  -0.964   0.011  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.204   0.530  -0.066  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.981  -0.808  -0.643  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.293  -1.190  -2.093  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.880  -1.667   0.207  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.990  -0.955   0.870  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.593   0.181   0.118  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.349   0.948   1.069  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.708   1.086   1.033  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.340   1.925   2.105  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.353   0.522   0.130  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.635   1.100  -0.542  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.096   1.276  -1.995  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.690   2.504   0.064  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.192   0.664  -0.452  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.622   1.199   0.818  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.772   0.243   1.593  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.486   2.077  -0.045  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.888   3.470  -0.471  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.486   1.460   0.846  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.581   2.027   1.073  0.00  0.00           O+0
HETATM   38  O   UNK     0       7.214   0.248   1.434  0.00  0.00           O+0
HETATM   39  H   UNK     0       6.180   1.124  -3.300  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.807   2.700  -2.595  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.438  -0.567  -2.054  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.344  -0.740  -0.497  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.459   0.482   0.624  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.628   0.541  -1.008  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.668  -1.907  -1.124  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.082  -1.662   1.550  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.236  -3.131   1.015  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.588  -2.563   0.013  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.244  -2.677   0.648  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.888  -1.803   2.689  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.950  -0.121   2.135  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.772   0.197   2.608  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.719  -1.476   3.206  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.298  -3.411   0.360  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.744  -3.269   2.075  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.970  -3.054   1.547  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.925  -2.783  -1.605  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.989  -1.223  -2.439  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.195  -0.805  -2.094  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.644  -2.825  -2.515  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.277   0.912  -1.111  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.205   0.881   0.273  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.931   1.027   0.609  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.858  -0.517  -2.824  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.362  -1.431  -2.233  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.771  -2.184  -2.232  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.290  -2.550  -0.368  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.236  -2.140   0.986  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.749  -0.607   1.918  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.822  -1.704   1.044  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.368  -0.231  -0.592  0.00  0.00           H+0
HETATM   72  H   UNK     0      -8.037   1.510   3.107  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.893   2.960   2.098  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.417   2.027   1.986  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.721   2.214  -2.096  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.267   1.411  -2.688  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.814   0.468  -2.284  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.356   3.183  -0.547  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.141   2.510   1.068  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.721   3.001   0.094  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.678   1.161  -1.329  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.391   1.584   1.521  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.970   2.095   0.593  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.115   0.866   2.270  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.404  -0.327   2.307  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.534   2.210   0.548  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.893   4.088   0.464  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.081   3.884  -1.103  0.00  0.00           H+0
HETATM   89  H   UNK     0       7.888   3.533  -0.900  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.897  -0.476   1.587  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6    7   45                                             
CONECT    6    5   46   47   48                                             
CONECT    7    5    8   17   49                                             
CONECT    8    7    9   50   51                                             
CONECT    9    8   10   52   53                                             
CONECT   10    9   11   12   17                                             
CONECT   11   10   54   55   56                                             
CONECT   12   10   13   33                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   57   58                                             
CONECT   15   14   16   17   59                                             
CONECT   16   15   60                                                       
CONECT   17   15   18    7   10                                             
CONECT   18   17   61   62   63                                             
CONECT   19   13   20   21   31                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   22   67   68                                             
CONECT   22   21   23   69   70                                             
CONECT   23   22   24   28   71                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   72   73   74                                             
CONECT   27   25                                                            
CONECT   28   23   29   30   31                                             
CONECT   29   28   75   76   77                                             
CONECT   30   28   78   79   80                                             
CONECT   31   28   32   19   81                                             
CONECT   32   31   33   82   83                                             
CONECT   33   32   12   84   85                                             
CONECT   34    2   35   36   86                                             
CONECT   35   34   87   88   89                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   90                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53    9                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   18                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   35                                                            
CONECT   90   38                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

RDKit          3D

90 93  0  0  0  0  0  0  0  0999 V2000
    6.3979    1.7120   -2.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1674    1.2251   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8875    3.4702   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864    1.4598    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5808    2.0268    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2140    0.2484    1.4335 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8074    2.6997   -2.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4375   -0.5668   -2.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4590    0.4824    0.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6675   -1.9074   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2362   -3.1313    1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883   -2.5629    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9249   -2.7833   -1.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9892   -1.2228   -2.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -0.8053   -2.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -2.8255   -2.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.9116   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2045    0.8808    0.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.0270    0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.5169   -2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3625   -1.4308   -2.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7710   -2.1837   -2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -2.5495   -0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2360   -2.1396    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491   -0.6068    1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8215   -1.7044    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.4172    2.0274    1.9864 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
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  6
 13 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
 28 31  1  0
 31 32  1  0
 32 33  1  0
  2 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 36 38  1  0
 17  7  1  0
 31 19  1  0
 17 10  1  0
 33 12  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  6
  6 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  1
  8 50  1  0
  8 51  1  0
  9 52  1  0
  9 53  1  0
 11 54  1  0
 11 55  1  0
 11 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  6
 16 60  1  0
 18 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 21 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 23 71  1  6
 26 72  1  0
 26 73  1  0
 26 74  1  0
 29 75  1  0
 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  6
 32 82  1  0
 32 83  1  0
 33 84  1  0
 33 85  1  0
 34 86  1  1
 35 87  1  0
 35 88  1  0
 35 89  1  0
 38 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3a-Acetylpolyporenate a	Generator
3a-Acetylpolyporenic acid a	Generator
3alpha-Acetylpolyporenate a	Generator
3Α-acetylpolyporenate a	Generator
3Α-acetylpolyporenic acid a	Generator
(2S)-6-[(2S,5R,11S,14R,15R,16S)-5-(Acetyloxy)-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoate	Generator

Chemical Formula

C₃₃H₅₂O₅

Average Mass

528.7740 Da

Monoisotopic Mass

528.38147 Da

IUPAC Name

(2S,6R)-6-[(2S,5R,7S,11S,14R,15R,16S)-5-(acetyloxy)-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

Traditional Name

(2S,6R)-6-[(2S,5R,7S,11S,14R,15R,16S)-5-(acetyloxy)-16-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-3-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CCC(=C)[C@H](C)C(O)=O)[C@H]1CC[C@@]2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(C)=O)C(C)(C)C1CC3

InChI Identifier

InChI=1S/C33H52O5/c1-19(21(3)29(36)37)10-11-20(2)23-14-17-32(8)24-12-13-26-30(5,6)28(38-22(4)34)15-16-31(26,7)25(24)18-27(35)33(23,32)9/h20-21,23,26-28,35H,1,10-18H2,2-9H3,(H,36,37)/t20?,21-,23+,26?,27-,28+,31+,32-,33-/m0/s1

InChI Key

RBSWPLGAXXFHGY-JJAAPAMKSA-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
Fomitopsis	NPAtlas	15712671
Fomitopsis betulina	LOTUS Database	35616633

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	6.33	ALOGPS
logP	6.2	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.29	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.38 m³·mol⁻¹	ChemAxon
Polarizability	62.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015764

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9780941

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11606185

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3α-acetylpolyporenic acid A (NP0005697)

MOL for NP0005697 (3α-acetylpolyporenic acid A)

3D MOL for NP0005697 (3α-acetylpolyporenic acid A)

3D SDF for NP0005697 (3α-acetylpolyporenic acid A)

3D-SDF for NP0005697 (3α-acetylpolyporenic acid A)

PDB for NP0005697 (3α-acetylpolyporenic acid A)

3D PDB for NP0005697 (3α-acetylpolyporenic acid A)

SMILES for NP0005697 (3α-acetylpolyporenic acid A)

INCHI for NP0005697 (3α-acetylpolyporenic acid A)

Structure for NP0005697 (3α-acetylpolyporenic acid A)

3D Structure for NP0005697 (3α-acetylpolyporenic acid A)