NP-MRD: Showing NP-Card for Cerevisterol (NP0006456)

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Record Information

Version

2.0

Created at

2020-12-09 03:28:16 UTC

Updated at

2021-07-15 16:54:51 UTC

NP-MRD ID

NP0006456

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cerevisterol

Provided By

NPAtlas

Description

Cerevisterol 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. Cerevisterol is found in Acremonium luzulae, Agaricus blazei, Aspergillus awamori, Aspergillus ochraceus, Auricularia polytricha, Azadirachta indica, Bupleurum falcatum, Cantharellus cibarius , Catathelasma imperiale, Colletotrichum gloeosporioides, Cortinarius humidicola, Cynodon dactylon, Dictyonella incisa, Dysidea fragilis, Echinogorgia aurantiaca, Fomes allardii, Fusarium moniliforme, Ganoderma applanatum, Ganoderma lucidum , Ganoderma sinense, Grifola frondosa, Gymnopilus spectabilis, Hericium erinaceus, Hypholoma lateritium, Junceella juncea, Lactarius hatsudake, Lactarius scrobiculatus, Laetiporus sulphureus , Lepista nuda (BULL.:FR.) COOKE , Melia azedarach, Morchella esculenta, Panellus serotinus (PERS.:FR.) KUHN. , Penicillium chrysogenum, Polyporus dryadeus, Polyporus umbellatus, Ramaria botrytis (Pers.) Ricken , Russula sardonia , Russula subnigricans, Sarcodon scabrosus, Stereocaulon azoreum, Trametes versicolor, Tricholoma auratum, Tricholoma matsutake, Tuber indicum and Xylaria obovata. Cerevisterol was first documented in 2006 (PMID: 16833015). Based on a literature review very few articles have been published on Cerevisterol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119053D          

 77 80  0  0  0  0            999 V2000
   -5.6650   -1.6096    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8572    1.1034    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    0.7642    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.0671   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2779    1.8330   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1293   -1.5224    3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2825   -2.6825    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -2.0636    3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -1.3280    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  8 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 18 19  1  6  0  0  0
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 21 23  1  0  0  0  0
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 25 18  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  1  0  0  0
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  7 44  1  0  0  0  0
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 11 50  1  0  0  0  0
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 13 54  1  6  0  0  0
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 19 58  1  0  0  0  0
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 29 73  1  0  0  0  0
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 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
M  END

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
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    2.8401    0.6243   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    0.9190   -1.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0914    2.1915   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4536    1.7030    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    0.7415    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.3784    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8176   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.9636    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.7205    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.5240    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.7772   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    1.6442   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.9284   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.2337   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 10  1  0
 30 13  1  0
 27 14  1  0
 25 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 15 55  1  0
 16 56  1  6
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
M  END


  Mrv1652307012119053D          

 77 80  0  0  0  0            999 V2000
   -5.6650   -1.6096    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -1.0080    1.8352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0391   -1.3377    3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.4499    1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8572    1.1034    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    0.7642    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.0671   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.3837   -1.9414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2779    1.8330   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -0.0955   -2.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0962    0.3828   -3.5434 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4325    0.3968   -3.3881 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6134   -0.3928   -2.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8788   -0.0975   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    0.6243   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    0.9190   -1.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0914    2.1915   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -0.1441   -0.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5457   -1.3402   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.2071    0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8634   -0.6497    1.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0520    0.1041    2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -1.7574    1.9524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4733   -1.4986    1.6651 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1649   -0.3402    0.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9289    0.9313    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.6824   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7016   -0.3218    0.7608 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5429   -0.6775   -0.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5415    0.1387   -1.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2172    1.5757   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6185   -1.8400    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -0.8800    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -2.5380    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -1.4843    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -1.5224    3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670   -0.5981    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -2.2988    3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    0.9285    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    0.4992    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    2.0894    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617    1.2762    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    1.8350    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.1306   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -0.1352   -2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    2.5374   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    2.1341   -3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    1.9912   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.2216   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.3108   -4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    1.3744   -3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    1.4297   -3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -0.1537   -4.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -1.4666   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    1.0202   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.8945   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    2.7787   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -1.6900   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361    0.1253   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.2664    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805   -1.1191    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -0.5530    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -2.6825    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -2.0636    3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -1.3280    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -2.4167    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.7030    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    0.7415    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.3784    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8176   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.9636    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.7205    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.5240    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.7772   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    1.6442   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.9284   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.2337   -1.8891 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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 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  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  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
 30 31  1  1  0  0  0
 30 10  1  0  0  0  0
 30 13  1  0  0  0  0
 27 14  1  0  0  0  0
 25 18  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  6  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  4 39  1  1  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  5 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 45  1  6  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 49  1  6  0  0  0
 11 50  1  0  0  0  0
 11 51  1  0  0  0  0
 12 52  1  0  0  0  0
 12 53  1  0  0  0  0
 13 54  1  6  0  0  0
 15 55  1  0  0  0  0
 16 56  1  6  0  0  0
 17 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 61  1  6  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 70  1  6  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006456

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C(=C([H])[C@@]([H])(O[H])[C@@]2(O[H])C1([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19-,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1

> <INCHI_KEY>
ARXHRTZAVQOQEU-PHZYAEJDSA-N

> <FORMULA>
C28H46O3

> <MOLECULAR_WEIGHT>
430.673

> <EXACT_MASS>
430.344695341

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
52.0302221746766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,7,8-triol

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.886896552333336

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.48162145726171

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.126600421564898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7283051033051207

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
128.97369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,7,8-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 77 80  0  0  0  0  0  0  0  0999 V2000
   -5.6650   -1.6096    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -1.0080    1.8352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0391   -1.3377    3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.4499    1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8572    1.1034    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    0.7642    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.0671   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.3837   -1.9414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2779    1.8330   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -0.0955   -2.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0962    0.3828   -3.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.3968   -3.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -0.3928   -2.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8788   -0.0975   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    0.6243   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    0.9190   -1.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0914    2.1915   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -0.1441   -0.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5457   -1.3402   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.2071    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634   -0.6497    1.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0520    0.1041    2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -1.7574    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -1.4986    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.3402    0.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9289    0.9313    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.6824   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7016   -0.3218    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.6775   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    0.1387   -1.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2172    1.5757   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6185   -1.8400    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -0.8800    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -2.5380    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -1.4843    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -1.5224    3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670   -0.5981    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -2.2988    3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    0.9285    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    0.4992    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    2.0894    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617    1.2762    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    1.8350    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.1306   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -0.1352   -2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    2.5374   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    2.1341   -3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    1.9912   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.2216   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.3108   -4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    1.3744   -3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    1.4297   -3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -0.1537   -4.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -1.4666   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    1.0202   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.8945   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    2.7787   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -1.6900   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361    0.1253   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.2664    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805   -1.1191    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -0.5530    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -2.6825    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -2.0636    3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -1.3280    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -2.4167    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.7030    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    0.7415    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.3784    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8176   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.9636    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.7205    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.5240    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.7772   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    1.6442   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.9284   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.2337   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  1
 30 10  1  0
 30 13  1  0
 27 14  1  0
 25 18  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  7 44  1  0
  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  6
 11 50  1  0
 11 51  1  0
 12 52  1  0
 12 53  1  0
 13 54  1  6
 15 55  1  0
 16 56  1  6
 17 57  1  0
 19 58  1  0
 20 59  1  0
 20 60  1  0
 21 61  1  6
 22 62  1  0
 23 63  1  0
 23 64  1  0
 24 65  1  0
 24 66  1  0
 26 67  1  0
 26 68  1  0
 26 69  1  0
 27 70  1  6
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  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      -5.665  -1.610   0.892  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.678  -1.008   1.835  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.039  -1.338   3.260  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.496   0.450   1.594  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.857   1.103   1.749  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.933   0.764   0.288  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.553  -0.067  -0.663  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.000   0.384  -1.941  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.278   1.833  -2.148  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.648  -0.096  -2.223  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.096   0.383  -3.543  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.433   0.397  -3.388  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.613  -0.393  -2.138  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.879  -0.098  -1.400  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.840   0.624  -1.926  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.094   0.919  -1.206  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.091   2.192  -0.658  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.348  -0.144  -0.138  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.546  -1.340  -0.865  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.608   0.207   0.570  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.863  -0.650   1.785  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.052   0.104   2.953  0.00  0.00           O+0
HETATM   23  C   UNK     0       4.893  -1.757   1.952  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.473  -1.499   1.665  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.165  -0.340   0.742  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.929   0.931   1.541  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.958  -0.682  -0.044  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.702  -0.322   0.761  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.543  -0.678  -0.043  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.542   0.139  -1.284  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.217   1.576  -1.015  0.00  0.00           C+0
HETATM   32  H   UNK     0      -6.619  -1.840   1.442  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.885  -0.880   0.087  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.243  -2.538   0.456  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.667  -1.484   1.665  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.129  -1.522   3.871  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.667  -0.598   3.753  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.594  -2.299   3.243  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.858   0.929   2.378  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.577   0.499   2.295  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.778   2.089   2.251  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.262   1.276   0.709  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.787   1.835   0.018  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.635  -1.131  -0.501  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.660  -0.135  -2.723  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.727   2.537  -1.531  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.212   2.134  -3.231  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.371   1.991  -1.917  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.721  -1.222  -2.345  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.321  -0.311  -4.380  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.423   1.374  -3.842  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.772   1.430  -3.345  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.922  -0.154  -4.217  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.504  -1.467  -2.344  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.721   1.020  -2.917  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.920   0.895  -1.966  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.762   2.779  -1.061  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.463  -1.690  -0.751  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.436   0.125  -0.195  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.645   1.266   0.891  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.880  -1.119   1.617  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.219  -0.553   3.673  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.282  -2.683   1.427  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.954  -2.064   3.042  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.840  -1.328   2.583  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.044  -2.417   1.196  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.454   1.703   0.912  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.232   0.742   2.395  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.882   1.378   1.886  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.903  -1.818  -0.099  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.725  -0.964   1.664  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.683   0.721   1.083  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.390  -0.524   0.629  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.446  -1.777  -0.252  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.880   1.644  -0.846  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.694   1.928  -0.079  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.402   2.234  -1.889  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3    4   35                                             
CONECT    3    2   36   37   38                                             
CONECT    4    2    5    6   39                                             
CONECT    5    4   40   41   42                                             
CONECT    6    4    7   43                                                  
CONECT    7    6    8   44                                                  
CONECT    8    7    9   10   45                                             
CONECT    9    8   46   47   48                                             
CONECT   10    8   11   30   49                                             
CONECT   11   10   12   50   51                                             
CONECT   12   11   13   52   53                                             
CONECT   13   12   14   30   54                                             
CONECT   14   13   15   27                                                  
CONECT   15   14   16   55                                                  
CONECT   16   15   17   18   56                                             
CONECT   17   16   57                                                       
CONECT   18   16   19   20   25                                             
CONECT   19   18   58                                                       
CONECT   20   18   21   59   60                                             
CONECT   21   20   22   23   61                                             
CONECT   22   21   62                                                       
CONECT   23   21   24   63   64                                             
CONECT   24   23   25   65   66                                             
CONECT   25   24   26   27   18                                             
CONECT   26   25   67   68   69                                             
CONECT   27   25   28   14   70                                             
CONECT   28   27   29   71   72                                             
CONECT   29   28   30   73   74                                             
CONECT   30   29   31   10   13                                             
CONECT   31   30   75   76   77                                             
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   23                                                            
CONECT   64   23                                                            
CONECT   65   24                                                            
CONECT   66   24                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   29                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  160    0
END

RDKit          3D

77 80  0  0  0  0  0  0  0  0999 V2000
   -5.6650   -1.6096    0.8920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6781   -1.0080    1.8352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0391   -1.3377    3.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4956    0.4499    1.5944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8572    1.1034    1.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328    0.7642    0.2884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531   -0.0671   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    0.3837   -1.9414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2779    1.8330   -2.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6476   -0.0955   -2.2233 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0962    0.3828   -3.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325    0.3968   -3.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -0.3928   -2.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8788   -0.0975   -1.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8401    0.6243   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    0.9190   -1.2063 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0914    2.1915   -0.6576 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -0.1441   -0.1379 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5457   -1.3402   -0.8649 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6082    0.2071    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634   -0.6497    1.7851 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0520    0.1041    2.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929   -1.7574    1.9524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733   -1.4986    1.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1649   -0.3402    0.7421 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9289    0.9313    1.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583   -0.6824   -0.0438 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7016   -0.3218    0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429   -0.6775   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5415    0.1387   -1.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2172    1.5757   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6185   -1.8400    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8854   -0.8800    0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -2.5380    0.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665   -1.4843    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293   -1.5224    3.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670   -0.5981    3.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940   -2.2988    3.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8585    0.9285    2.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5773    0.4992    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7782    2.0894    2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2617    1.2762    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7869    1.8350    0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345   -1.1306   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6600   -0.1352   -2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272    2.5374   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2123    2.1341   -3.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3709    1.9912   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -1.2216   -2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205   -0.3108   -4.3797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233    1.3744   -3.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7722    1.4297   -3.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9223   -0.1537   -4.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5044   -1.4666   -2.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    1.0202   -2.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.8945   -1.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    2.7787   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630   -1.6900   -0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4361    0.1253   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    1.2664    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8805   -1.1191    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194   -0.5530    3.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2825   -2.6825    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -2.0636    3.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8399   -1.3280    2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -2.4167    1.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536    1.7030    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2316    0.7415    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825    1.3784    1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025   -1.8176   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.9636    1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    0.7205    1.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -0.5240    0.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462   -1.7772   -0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8799    1.6442   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6938    1.9284   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    2.2337   -1.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
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 15 16  1  0
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 18 19  1  6
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  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  6
  3 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  1
  5 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
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  8 45  1  6
  9 46  1  0
  9 47  1  0
  9 48  1  0
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 31 77  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ergosta-7,22E-diene-3beta,5alpha,6beta-triol	MeSH

Chemical Formula

C₂₈H₄₆O₃

Average Mass

430.6730 Da

Monoisotopic Mass

430.34470 Da

IUPAC Name

(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,7,8-triol

Traditional Name

(1S,2R,5S,7R,8R,11R,14R,15R)-14-[(2R,3E,5S)-5,6-dimethylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-9-ene-5,7,8-triol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18?,19-,20+,22-,23+,24+,25-,26-,27-,28+/m1/s1

InChI Key

ARXHRTZAVQOQEU-PHZYAEJDSA-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
Acremonium luzulae	Fungi	KNApSAcK
Agaricus blazei	LOTUS Database	35616633
Aspergillus awamori	LOTUS Database	35616633
Aspergillus ochraceus	LOTUS Database	35616633
Auricularia polytricha	LOTUS Database	35616633
Azadirachta indica	LOTUS Database	35616633
Bupleurum falcatum	LOTUS Database	35616633
Cantharellus cibarius	Fungi	KNApSAcK
Catathelasma imperiale	LOTUS Database	35616633
Colletotrichum gloeosporioides	LOTUS Database	35616633
Cortinarius humidicola	LOTUS Database	35616633
Cynodon dactylon	LOTUS Database	35616633
Dictyonella incisa	LOTUS Database	35616633
Dysidea fragilis	LOTUS Database	35616633
Echinogorgia aurantiaca	LOTUS Database	35616633
Fomes allardii	Fungi	KNApSAcK
Fusarium verticillioides	Fungi	KNApSAcK
Ganoderma applanatum	NPAtlas	16833015
Ganoderma lucidum	Fungi	KNApSAcK
Ganoderma sinense	LOTUS Database	35616633
Grifola frondosa	LOTUS Database	35616633
Gymnopilus spectabilis	LOTUS Database	35616633
Hericium erinaceus	LOTUS Database	35616633
Hypholoma lateritium	LOTUS Database	35616633
Junceella juncea	LOTUS Database	35616633
Lactarius hatsudake	LOTUS Database	35616633
Lactarius scrobiculatus	LOTUS Database	35616633
Laetiporus sulphureus	Fungi	KNApSAcK
Lepista nuda (BULL.:FR.) COOKE	Fungi	KNApSAcK
Melia azedarach	LOTUS Database	35616633
Morchella esculenta	LOTUS Database	35616633
Panellus serotinus (PERS.:FR.) KUHN.	Fungi	KNApSAcK
Penicillium chrysogenum	LOTUS Database	35616633
Polyporus dryadeus	Fungi	KNApSAcK
Polyporus umbellatus	LOTUS Database	35616633
Ramaria botrytis (Pers.) Ricken	Fungi	KNApSAcK
Russula sardonia	Fungi	KNApSAcK
Russula subnigricans	LOTUS Database	35616633
Sarcodon scabrosus	LOTUS Database	35616633
Stereocaulon azoreum	LOTUS Database	35616633
Trametes Versicolor	LOTUS Database	35616633
Tricholoma auratum	LOTUS Database	35616633
Tricholoma matsutake	LOTUS Database	35616633
Tuber indicum	LOTUS Database	35616633
Xylaria obovata	LOTUS Database	35616633

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
3-hydroxy-delta-7-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.96	ALOGPS
logP	4.89	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	128.97 m³·mol⁻¹	ChemAxon
Polarizability	52.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA018187

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00023766

Chemspider ID

23316607

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cerevisterol

METLIN ID

Not Available

PubChem Compound

12302766

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lee SH, Shim SH, Kim JS, Kang SS: Constituents from the fruiting bodies of Ganoderma applanatum and their aldose reductase inhibitory activity. Arch Pharm Res. 2006 Jun;29(6):479-83. doi: 10.1007/BF02969420. [PubMed:16833015 ]

Showing NP-Card for Cerevisterol (NP0006456)

MOL for NP0006456 (Cerevisterol)

3D MOL for NP0006456 (Cerevisterol)

3D SDF for NP0006456 (Cerevisterol)

3D-SDF for NP0006456 (Cerevisterol)

PDB for NP0006456 (Cerevisterol)

3D PDB for NP0006456 (Cerevisterol)

SMILES for NP0006456 (Cerevisterol)

INCHI for NP0006456 (Cerevisterol)

Structure for NP0006456 (Cerevisterol)

3D Structure for NP0006456 (Cerevisterol)