NP-MRD: Showing NP-Card for Fomentarol D (NP0011823)

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Record Information

Version

2.0

Created at

2021-01-05 21:23:32 UTC

Updated at

2021-07-15 17:10:03 UTC

NP-MRD ID

NP0011823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomentarol D

Provided By

NPAtlas

Description

(1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Fomentarol D is found in Fomes fomentarius. Fomentarol D was first documented in 2013 (PMID: 23747096). Based on a literature review very few articles have been published on (1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-9-en-8-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012121563D          

 97101  0  0  0  0            999 V2000
    7.3166   -0.6200   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -0.8771    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0992    0.1812   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.0238   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.1406   -0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.3721   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.0614   -0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7907    2.2458   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6431    1.7126   -0.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3991    2.7151    0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.3180   -0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9420    4.6424   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    5.5923   -0.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1213    6.9317   -0.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9855    7.9826   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    5.4909    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9072    6.0466    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    4.0389    1.0893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9975    3.6049    2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    3.2393   -0.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5733    3.6659   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.4868    0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4655   -0.5999    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -0.6697   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.8185   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -2.0819   -1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -2.6144    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1975   -3.8747    0.0955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4727   -4.4932    1.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1936   -5.6690    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -4.7979    2.1258 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2804   -3.6191    2.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0311   -2.9266    0.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2691   -3.8505   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.6528    1.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0995   -1.8016    1.6430 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1475   -1.2476    0.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8238   -0.1442   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6018   -0.6997   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -2.2739   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7454   -3.2119    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -2.5046   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.6199    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517   -0.0304   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    0.0293   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -1.5500   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -0.8167    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315    1.2033    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.9894   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    2.0575   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    0.7200   -2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.2373   -2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    2.4160   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    1.2093    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    2.6564   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    3.0780    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    1.5968   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    2.9055   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    5.7114   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    6.7929    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    7.0203   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    8.0991   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    6.0482    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    6.8224    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    3.8754    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    4.0816    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    2.1984    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    4.1225   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    0.7252    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.1339   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -1.9991    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -4.5625   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -3.5719   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -3.8105    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -5.5455    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -5.6844    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -5.0820    3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -2.8675    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -3.8829    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -3.6384   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -3.9072   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -4.9068    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.2009    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -1.3903    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -2.9027    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -2.0724    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.8865    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -1.6540   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -0.0816   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.0046   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -3.5303   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -2.6897    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -4.1066    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -3.0596   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -3.2068   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -1.5964   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -3.3373    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  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  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
  2 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  1  0  0  0
 38  7  1  0  0  0  0
 20 11  1  0  0  0  0
 38 22  1  0  0  0  0
 35 23  1  0  0  0  0
 33 27  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  1  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  1  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  1  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  6  0  0  0
 11 58  1  6  0  0  0
 13 59  1  6  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  1  0  0  0
 17 64  1  0  0  0  0
 18 65  1  1  0  0  0
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 21 68  1  0  0  0  0
 22 69  1  1  0  0  0
 24 70  1  0  0  0  0
 27 71  1  1  0  0  0
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 29 74  1  1  0  0  0
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 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
M  END

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    7.3166   -0.6200   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -0.8771    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0992    0.1812   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.0238   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.1406   -0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.3721   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.0614   -0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7907    2.2458   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.7126   -0.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3991    2.7151    0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.3180   -0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9420    4.6424   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    5.5923   -0.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1213    6.9317   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    7.9826   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    5.4909    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9072    6.0466    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    4.0389    1.0893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9975    3.6049    2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    3.2393   -0.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5733    3.6659   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.4868    0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4655   -0.5999    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -0.6697   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.8185   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -2.0819   -1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -2.6144    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1975   -3.8747    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -4.4932    1.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1936   -5.6690    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -4.7979    2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -3.6191    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -2.9266    0.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2691   -3.8505   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.6528    1.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0995   -1.8016    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.2476    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.1442   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6018   -0.6997   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -2.2739   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652307012121563D          

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 40 43  1  1  0  0  0
 38  7  1  0  0  0  0
 20 11  1  0  0  0  0
 38 22  1  0  0  0  0
 35 23  1  0  0  0  0
 33 27  1  0  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  2 47  1  1  0  0  0
  3 48  1  0  0  0  0
  4 49  1  0  0  0  0
  5 50  1  1  0  0  0
  6 51  1  0  0  0  0
  6 52  1  0  0  0  0
  6 53  1  0  0  0  0
  7 54  1  1  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 57  1  6  0  0  0
 11 58  1  6  0  0  0
 13 59  1  6  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 62  1  0  0  0  0
 16 63  1  1  0  0  0
 17 64  1  0  0  0  0
 18 65  1  1  0  0  0
 19 66  1  0  0  0  0
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 21 68  1  0  0  0  0
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 35 83  1  1  0  0  0
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 41 92  1  0  0  0  0
 41 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@]([H])(C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4([H])C(=C([H])C(=O)[C@@]5([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@]45C([H])([H])[H])[C@]23[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1

> <INCHI_KEY>
MMWWBXILAPWVEK-SDCDWHJDSA-N

> <FORMULA>
C34H54O9

> <MOLECULAR_WEIGHT>
606.797

> <EXACT_MASS>
606.376783319

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
68.86890124266463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.0017196756666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.196493843677679

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210135124777766

> <JCHEM_PKA_STRONGEST_BASIC>
-1.03009663934233

> <JCHEM_POLAR_SURFACE_AREA>
156.91

> <JCHEM_REFRACTIVITY>
162.6906

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,7S,11R,12S,14R,15R)-5-hydroxy-14-[(2R,3E,5S)-6-hydroxy-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyl-12-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-en-8-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97101  0  0  0  0  0  0  0  0999 V2000
    7.3166   -0.6200   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -0.8771    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0992    0.1812   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.0238   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.1406   -0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.3721   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.0614   -0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7907    2.2458   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.7126   -0.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3991    2.7151    0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.3180   -0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  5  6  1  0
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  7  8  1  0
  8  9  1  0
  9 10  1  0
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 11 12  1  0
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 13 14  1  0
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 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
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 35 36  1  0
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 37 38  1  0
 38 39  1  6
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  1 44  1  0
  1 45  1  0
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  2 47  1  1
  3 48  1  0
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  5 50  1  1
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  1
  8 55  1  0
  8 56  1  0
  9 57  1  6
 11 58  1  6
 13 59  1  6
 14 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  1
 17 64  1  0
 18 65  1  1
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 20 67  1  1
 21 68  1  0
 22 69  1  1
 24 70  1  0
 27 71  1  1
 28 72  1  0
 28 73  1  0
 29 74  1  1
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 31 76  1  0
 31 77  1  0
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 32 79  1  0
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 34 82  1  0
 35 83  1  1
 36 84  1  0
 36 85  1  0
 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       7.317  -0.620  -0.602  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.082  -0.877   0.238  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.099   0.181  -0.070  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.892   0.024  -0.543  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.934   1.141  -0.838  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.839   1.372  -2.306  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.684   1.061  -0.078  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.791   2.246  -0.456  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.643   1.713  -0.408  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.399   2.715   0.143  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.313   3.318  -0.686  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.942   4.642  -0.805  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.878   5.592  -0.581  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.121   6.932  -0.499  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.986   7.983  -0.271  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.647   5.491   0.702  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.907   6.047   0.486  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.881   4.039   1.089  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.998   3.605   2.045  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.724   3.239  -0.186  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.573   3.666  -1.203  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.490   0.487   0.364  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.466  -0.600   0.139  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.328  -0.670  -0.826  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.223  -1.819  -0.902  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.792  -2.082  -1.986  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.401  -2.614   0.338  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.197  -3.875   0.096  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.473  -4.493   1.428  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.194  -5.669   1.231  0.00  0.00           O+0
HETATM   31  C   UNK     0      -3.189  -4.798   2.126  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.280  -3.619   2.235  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.031  -2.927   0.888  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.269  -3.850  -0.010  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.321  -1.653   1.215  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.100  -1.802   1.643  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.147  -1.248   0.775  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.824  -0.144  -0.160  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.602  -0.700  -1.519  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.606  -2.274  -0.041  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.745  -3.212   0.350  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.344  -2.505  -1.516  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.512  -2.620   0.747  0.00  0.00           O+0
HETATM   44  H   UNK     0       7.052  -0.030  -1.524  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.052   0.029  -0.053  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.794  -1.550  -0.957  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.419  -0.817   1.302  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.431   1.203   0.122  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.563  -0.989  -0.731  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.466   2.058  -0.424  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.553   0.720  -2.893  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.857   1.237  -2.755  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.155   2.416  -2.610  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.936   1.209   1.015  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.041   2.656  -1.448  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.922   3.078   0.267  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.948   1.597  -1.466  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.321   2.906  -1.716  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.530   5.711  -1.472  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.356   6.793   0.290  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.595   7.020  -1.472  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.523   8.099  -1.097  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.138   6.048   1.507  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.087   6.822   1.050  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.919   3.875   1.438  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.135   4.082   2.060  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.041   2.198   0.045  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.384   4.122  -0.822  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.295   0.725   1.414  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.357   0.134  -1.548  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.952  -1.999   1.054  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.709  -4.563  -0.624  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.165  -3.572  -0.357  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.139  -3.811   1.990  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.725  -5.545   0.401  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.735  -5.684   1.642  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.457  -5.082   3.178  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.797  -2.868   2.887  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.349  -3.883   2.731  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.194  -3.638  -0.066  0.00  0.00           H+0
HETATM   81  H   UNK     0      -1.687  -3.907  -1.042  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.338  -4.907   0.383  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.894  -1.201   2.081  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.257  -1.390   2.686  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.275  -2.903   1.773  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.623  -2.072   0.163  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.029  -0.887   1.393  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.010  -1.654  -1.385  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.050  -0.082  -2.165  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.537  -1.005  -1.977  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.300  -3.530  -0.556  0.00  0.00           H+0
HETATM   92  H   UNK     0       7.481  -2.690   0.991  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.357  -4.107   0.883  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.385  -3.060  -1.601  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.104  -3.207  -1.972  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.405  -1.596  -2.124  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.964  -3.337   0.327  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   40   47                                             
CONECT    3    2    4   48                                                  
CONECT    4    3    5   49                                                  
CONECT    5    4    6    7   50                                             
CONECT    6    5   51   52   53                                             
CONECT    7    5    8   38   54                                             
CONECT    8    7    9   55   56                                             
CONECT    9    8   10   22   57                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   20   58                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   16   59                                             
CONECT   14   13   15   60   61                                             
CONECT   15   14   62                                                       
CONECT   16   13   17   18   63                                             
CONECT   17   16   64                                                       
CONECT   18   16   19   20   65                                             
CONECT   19   18   66                                                       
CONECT   20   18   21   11   67                                             
CONECT   21   20   68                                                       
CONECT   22    9   23   38   69                                             
CONECT   23   22   24   35                                                  
CONECT   24   23   25   70                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33   71                                             
CONECT   28   27   29   72   73                                             
CONECT   29   28   30   31   74                                             
CONECT   30   29   75                                                       
CONECT   31   29   32   76   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   32   34   35   27                                             
CONECT   34   33   80   81   82                                             
CONECT   35   33   36   23   83                                             
CONECT   36   35   37   84   85                                             
CONECT   37   36   38   86   87                                             
CONECT   38   37   39    7   22                                             
CONECT   39   38   88   89   90                                             
CONECT   40    2   41   42   43                                             
CONECT   41   40   91   92   93                                             
CONECT   42   40   94   95   96                                             
CONECT   43   40   97                                                       
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   13                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   21                                                            
CONECT   69   22                                                            
CONECT   70   24                                                            
CONECT   71   27                                                            
CONECT   72   28                                                            
CONECT   73   28                                                            
CONECT   74   29                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   39                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  202    0
END

RDKit          3D

97101  0  0  0  0  0  0  0  0999 V2000
    7.3166   -0.6200   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822   -0.8771    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0992    0.1812   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.0238   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336    1.1406   -0.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8388    1.3721   -2.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    1.0614   -0.0778 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7907    2.2458   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.7126   -0.4084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3991    2.7151    0.1432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131    3.3180   -0.6863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9420    4.6424   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8784    5.5923   -0.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1213    6.9317   -0.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855    7.9826   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466    5.4909    0.7021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9072    6.0466    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806    4.0389    1.0893 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9975    3.6049    2.0454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245    3.2393   -0.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5733    3.6659   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    0.4868    0.3639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4655   -0.5999    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -0.6697   -0.8259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225   -1.8185   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -2.0819   -1.9863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011   -2.6144    0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1975   -3.8747    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4727   -4.4932    1.4278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1936   -5.6690    1.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -4.7979    2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804   -3.6191    2.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0311   -2.9266    0.8880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2691   -3.8505   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211   -1.6528    1.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0995   -1.8016    1.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1475   -1.2476    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -0.1442   -0.1595 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6018   -0.6997   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6056   -2.2739   -0.0405 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7454   -3.2119    0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3438   -2.5046   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.6199    0.7469 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517   -0.0304   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    0.0293   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7943   -1.5500   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4191   -0.8167    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4315    1.2033    0.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.9894   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    2.0575   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5525    0.7200   -2.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8569    1.2373   -2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    2.4160   -2.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357    1.2093    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    2.6564   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9224    3.0780    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    1.5968   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    2.9055   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297    5.7114   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    6.7929    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5951    7.0203   -1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    8.0991   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1380    6.0482    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869    6.8224    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9194    3.8754    1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    4.0816    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414    2.1984    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3841    4.1225   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    0.7252    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    0.1339   -1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -1.9991    1.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7088   -4.5625   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -3.5719   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1392   -3.8105    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -5.5455    0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347   -5.6844    1.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4565   -5.0820    3.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7972   -2.8675    2.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3486   -3.8829    2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -3.6384   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6865   -3.9072   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -4.9068    0.3827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8943   -1.2009    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -1.3903    2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -2.9027    1.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231   -2.0724    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -0.8865    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -1.6540   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498   -0.0816   -2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370   -1.0046   -1.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2995   -3.5303   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4808   -2.6897    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -4.1066    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -3.0596   -1.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -3.2068   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053   -1.5964   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641   -3.3373    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  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  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  9 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  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  1  0
 33 34  1  6
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  6
  2 40  1  0
 40 41  1  0
 40 42  1  0
 40 43  1  1
 38  7  1  0
 20 11  1  0
 38 22  1  0
 35 23  1  0
 33 27  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  2 47  1  1
  3 48  1  0
  4 49  1  0
  5 50  1  1
  6 51  1  0
  6 52  1  0
  6 53  1  0
  7 54  1  1
  8 55  1  0
  8 56  1  0
  9 57  1  6
 11 58  1  6
 13 59  1  6
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 20 67  1  1
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 30 75  1  0
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 37 86  1  0
 37 87  1  0
 39 88  1  0
 39 89  1  0
 39 90  1  0
 41 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₅₄O₉

Average Mass

606.7970 Da

Monoisotopic Mass

606.37678 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](\C=C\[C@H](C)C(C)(C)O)[C@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

InChI Identifier

InChI=1S/C34H54O9/c1-17(7-8-18(2)32(3,4)41)22-15-25(42-31-30(40)29(39)28(38)26(16-35)43-31)27-20-14-24(37)23-13-19(36)9-11-33(23,5)21(20)10-12-34(22,27)6/h7-8,14,17-19,21-23,25-31,35-36,38-41H,9-13,15-16H2,1-6H3/b8-7+/t17-,18+,19+,21+,22-,23-,25+,26-,27-,28-,29+,30-,31-,33-,34-/m1/s1

InChI Key

MMWWBXILAPWVEK-SDCDWHJDSA-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
Fomes fomentarius	NPAtlas	23747096

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
Steroidal glycoside
Ecdysteroid
25-hydroxysteroid
3-hydroxy-delta-7-steroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
3-beta-hydroxysteroid
6-oxosteroid
Delta-7-steroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Cyclohexenone
Oxane
Monosaccharide
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Polyol
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Carbonyl group
Alcohol
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.99	ALOGPS
logP	2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	156.91 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.69 m³·mol⁻¹	ChemAxon
Polarizability	68.87 Å³	ChemAxon
Number of Rings	5	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

NPA000949

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443468

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71734693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zang Y, Xiong J, Zhai WZ, Cao L, Zhang SP, Tang Y, Wang J, Su JJ, Yang GX, Zhao Y, Fan H, Xia G, Wang CG, Hu JF: Fomentarols A-D, sterols from the polypore macrofungus Fomes fomentarius. Phytochemistry. 2013 Aug;92:137-45. doi: 10.1016/j.phytochem.2013.05.003. Epub 2013 Jun 6. [PubMed:23747096 ]

Showing NP-Card for Fomentarol D (NP0011823)

MOL for NP0011823 (Fomentarol D)

3D MOL for NP0011823 (Fomentarol D)

3D SDF for NP0011823 (Fomentarol D)

3D-SDF for NP0011823 (Fomentarol D)

PDB for NP0011823 (Fomentarol D)

3D PDB for NP0011823 (Fomentarol D)

SMILES for NP0011823 (Fomentarol D)

INCHI for NP0011823 (Fomentarol D)

Structure for NP0011823 (Fomentarol D)

3D Structure for NP0011823 (Fomentarol D)