NP-MRD: Showing NP-Card for Ganoderic acid Jc (NP0010517)

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Record Information

Version

1.0

Created at

2021-01-05 20:00:38 UTC

Updated at

2021-07-15 17:06:19 UTC

NP-MRD ID

NP0010517

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoderic acid Jc

Provided By

NPAtlas

Description

Ganoderic acid Jc is also known as ganoderate JC. Ganoderic acid Jc is found in Ganoderma sinense. It was first documented in 2012 (PMID: 22161763). Based on a literature review very few articles have been published on Ganoderic acid Jc (PMID: 30077898).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012121333D          

 79 82  0  0  0  0            999 V2000
   -7.8459   -0.4879    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -0.3205   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    0.6872   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.0211   -1.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1315    1.9759   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    1.8047   -0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0788    1.1816    0.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1159    0.8012    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.1501    0.8074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2772   -1.1455    0.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8636   -1.7750    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8590   -2.8782    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -0.7438    0.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1273   -0.9231    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9523    1.1594   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    1.0607   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9475   -0.0541    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    1.1084    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.6508    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0131   -2.2158   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
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 16 17  1  0  0  0  0
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 22 24  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  6  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31  9  1  0  0  0  0
 31 13  1  0  0  0  0
 28 15  1  0  0  0  0
 26 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  6  0  0  0
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  6 42  1  0  0  0  0
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  7 44  1  1  0  0  0
  8 45  1  0  0  0  0
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M  END

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
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   -6.6546   -0.3205   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    0.6872   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.0211   -1.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.6438    1.8047   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.1816    0.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8636   -1.7750    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8590   -2.8782    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1221    2.6043   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9349    2.6077    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.6278    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    1.8482    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    0.2852   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.7736   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    0.1596   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -2.2158   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
  2 33  1  0
 33 34  2  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
 26 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  6
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  6
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  1  0
M  END


  Mrv1652307012121333D          

 79 82  0  0  0  0            999 V2000
   -7.8459   -0.4879    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -0.3205   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    0.6872   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.0211   -1.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1315    1.9759   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    1.8047   -0.3396 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0788    1.1816    0.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1159    0.8012    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.1501    0.8074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2772   -1.1455    0.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8636   -1.7750    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8590   -2.8782    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -0.7438    0.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1273   -0.9231    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.6233    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.5247   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -1.3817   -1.2755 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0759   -0.1922   -0.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5552   -0.5318   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8330   -1.8544   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    0.5061   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.7283    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431   -1.6850    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437    0.2895    1.5959 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1381    0.3278    1.5723 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5818    0.6478    0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9086    2.1312   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033    0.5955    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.6602    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    1.6837    0.9191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7170    0.5497    0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6977    0.7070   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375   -1.3261   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794   -2.2876   -1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -1.3529   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0080    0.4667    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6578   -1.3375    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7519   -0.7236   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    1.3851    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.2367   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    1.4757   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.7697   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    2.1462   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    2.0689    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    1.6689    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.4742    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -0.0834    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -0.1147    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.1715   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -1.8299    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -2.0902   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -3.6267    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.3180    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.0134    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -1.6483    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -2.4406   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -1.4445   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -2.3484   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.4926   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -1.9610   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778   -2.7196   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -1.8171   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -0.0078   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    1.1594   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    1.0607   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079    1.2748    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -0.0541    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    1.1084    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.6508    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    2.6746    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6043   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.2893   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.6077    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.6278    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    1.8482    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    0.2852   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.7736   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    0.1596   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -2.2158   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
  2 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 31  9  1  0  0  0  0
 31 13  1  0  0  0  0
 28 15  1  0  0  0  0
 26 18  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  6  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7 44  1  1  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 48  1  1  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 11 51  1  6  0  0  0
 12 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 16 56  1  0  0  0  0
 17 57  1  0  0  0  0
 17 58  1  0  0  0  0
 18 59  1  6  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
 21 63  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 24 66  1  0  0  0  0
 24 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 27 72  1  0  0  0  0
 29 73  1  0  0  0  0
 30 74  1  0  0  0  0
 30 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 35 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010517

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/b18-15-/t17-,19+,22-,23-,25+,28-,29-,30-/m1/s1

> <INCHI_KEY>
NUTLQKXDJNCAOL-WQBLBXPZSA-N

> <FORMULA>
C30H44O5

> <MOLECULAR_WEIGHT>
484.677

> <EXACT_MASS>
484.318874517

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
55.713248829439095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4S,6R)-4-hydroxy-6-[(2S,7S,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.638349035000001

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.882260304194254

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.524628178617565

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4353405643133129

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
139.58720000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4S,6R)-4-hydroxy-6-[(2S,7S,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 79 82  0  0  0  0  0  0  0  0999 V2000
   -7.8459   -0.4879    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -0.3205   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    0.6872   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.0211   -1.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1315    1.9759   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    1.8047   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.1816    0.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1159    0.8012    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.1501    0.8074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2772   -1.1455    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.7750    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8590   -2.8782    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -0.7438    0.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1273   -0.9231    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.6233    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.5247   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -1.3817   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.1922   -0.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5552   -0.5318   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8330   -1.8544   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    0.5061   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362   -0.7283    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431   -1.6850    0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6437    0.2895    1.5959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381    0.3278    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.6478    0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9086    2.1312   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033    0.5955    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4302    1.6602    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    1.6837    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.5497    0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6977    0.7070   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375   -1.3261   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794   -2.2876   -1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -1.3529   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0080    0.4667    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6578   -1.3375    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7519   -0.7236   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1016    1.3851    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.2367   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6174    1.4757   -2.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902    2.7697   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    2.1462   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    2.0689    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6552    1.6689    2.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625    0.4742    2.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6922   -0.0834    1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -0.1147    1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -1.1715   -0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9550   -1.8299    0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6296   -2.0902   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -3.6267    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.3180    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.0134    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -1.6483    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -2.4406   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -1.4445   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -2.3484   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.4926   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -1.9610   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778   -2.7196   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -1.8171   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -0.0078   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    1.1594   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    1.0607   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079    1.2748    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -0.0541    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    1.1084    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.6508    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    2.6746    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6043   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.2893   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.6077    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.6278    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    1.8482    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    0.2852   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.7736   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    0.1596   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -2.2158   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  6
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  6
  2 33  1  0
 33 34  2  0
 33 35  1  0
 31  9  1  0
 31 13  1  0
 28 15  1  0
 26 18  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  4 40  1  6
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  1
  8 45  1  0
  8 46  1  0
  8 47  1  0
  9 48  1  1
 10 49  1  0
 10 50  1  0
 11 51  1  6
 12 52  1  0
 14 53  1  0
 14 54  1  0
 14 55  1  0
 16 56  1  0
 17 57  1  0
 17 58  1  0
 18 59  1  6
 20 60  1  0
 20 61  1  0
 20 62  1  0
 21 63  1  0
 21 64  1  0
 21 65  1  0
 24 66  1  0
 24 67  1  0
 25 68  1  0
 25 69  1  0
 27 70  1  0
 27 71  1  0
 27 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 35 79  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      -7.846  -0.488   0.435  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.655  -0.321  -0.503  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.849   0.687  -0.352  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.665   1.021  -1.135  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.131   1.976  -2.107  0.00  0.00           O+0
HETATM    6  C   UNK     0      -3.644   1.805  -0.340  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.079   1.182   0.859  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.116   0.801   1.930  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.065   0.150   0.807  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.277  -1.145   0.140  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.864  -1.775   0.050  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.859  -2.878   0.932  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.025  -0.744   0.630  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.127  -0.923   2.117  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.378  -0.623   0.040  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.934  -1.525  -0.705  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.266  -1.382  -1.276  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.076  -0.192  -0.898  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.555  -0.532  -0.794  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.833  -1.854  -1.526  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.437   0.506  -1.457  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.036  -0.728   0.578  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.743  -1.685   0.929  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.644   0.290   1.596  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.138   0.328   1.572  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.582   0.648   0.212  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.909   2.131  -0.025  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.103   0.596   0.346  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.430   1.660   0.753  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.050   1.684   0.919  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.717   0.550   0.247  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.698   0.707  -1.232  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.537  -1.326  -1.518  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.379  -2.288  -1.585  0.00  0.00           O+0
HETATM   35  O   UNK     0      -5.554  -1.353  -2.476  0.00  0.00           O+0
HETATM   36  H   UNK     0      -8.008   0.467   0.952  0.00  0.00           H+0
HETATM   37  H   UNK     0      -7.658  -1.337   1.124  0.00  0.00           H+0
HETATM   38  H   UNK     0      -8.752  -0.724  -0.151  0.00  0.00           H+0
HETATM   39  H   UNK     0      -6.102   1.385   0.466  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.221   0.237  -1.738  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.617   1.476  -2.828  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.190   2.770  -0.087  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.893   2.146  -1.086  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.551   2.069   1.411  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.655   1.669   2.313  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.462   0.474   2.803  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.692  -0.083   1.676  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.817  -0.115   1.896  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.649  -1.172  -0.872  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.955  -1.830   0.732  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.630  -2.090  -0.965  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.341  -3.627   0.591  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.164  -1.318   2.326  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.041  -0.013   2.709  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.637  -1.648   2.509  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.346  -2.441  -0.899  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.118  -1.444  -2.407  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.797  -2.348  -1.064  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.049   0.493  -1.810  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.252  -1.961  -2.438  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.778  -2.720  -0.824  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.908  -1.817  -1.825  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.311  -0.008  -1.962  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.952   1.159  -0.697  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.946   1.061  -2.260  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.108   1.275   1.416  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.947  -0.054   2.598  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.804   1.108   2.270  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.771  -0.651   1.940  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.971   2.675   0.955  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.122   2.604  -0.661  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.859   2.289  -0.526  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.935   2.608   0.997  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.385   2.628   0.394  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.350   1.848   1.980  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.544   0.285  -1.772  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.502   1.774  -1.466  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.215   0.160  -1.611  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.013  -2.216  -2.596  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3   33                                                  
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6   40                                             
CONECT    5    4   41                                                       
CONECT    6    4    7   42   43                                             
CONECT    7    6    8    9   44                                             
CONECT    8    7   45   46   47                                             
CONECT    9    7   10   31   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   13   51                                             
CONECT   12   11   52                                                       
CONECT   13   11   14   15   31                                             
CONECT   14   13   53   54   55                                             
CONECT   15   13   16   28                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   57   58                                             
CONECT   18   17   19   26   59                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   60   61   62                                             
CONECT   21   19   63   64   65                                             
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   66   67                                             
CONECT   25   24   26   68   69                                             
CONECT   26   25   27   28   18                                             
CONECT   27   26   70   71   72                                             
CONECT   28   26   29   15                                                  
CONECT   29   28   30   73                                                  
CONECT   30   29   31   74   75                                             
CONECT   31   30   32    9   13                                             
CONECT   32   31   76   77   78                                             
CONECT   33    2   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   79                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    8                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   12                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   14                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   20                                                            
CONECT   63   21                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   24                                                            
CONECT   67   24                                                            
CONECT   68   25                                                            
CONECT   69   25                                                            
CONECT   70   27                                                            
CONECT   71   27                                                            
CONECT   72   27                                                            
CONECT   73   29                                                            
CONECT   74   30                                                            
CONECT   75   30                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   35                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  164    0
END

RDKit          3D

79 82  0  0  0  0  0  0  0  0999 V2000
   -7.8459   -0.4879    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6546   -0.3205   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8495    0.6872   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.0211   -1.1349 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1315    1.9759   -2.1065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438    1.8047   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0788    1.1816    0.8585 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1159    0.8012    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0647    0.1501    0.8074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2772   -1.1455    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8636   -1.7750    0.0502 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8590   -2.8782    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -0.7438    0.6304 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1273   -0.9231    2.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.6233    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336   -1.5247   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -1.3817   -1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0759   -0.1922   -0.8984 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5552   -0.5318   -0.7943 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8330   -1.8544   -1.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371    0.5061   -1.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1381    0.3278    1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    0.6478    0.2124 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9086    2.1312   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4302    1.6602    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0500    1.6837    0.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.5497    0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6977    0.7070   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5375   -1.3261   -1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3794   -2.2876   -1.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -1.3529   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0080    0.4667    0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7519   -0.7236   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1902    2.7697   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928    2.1462   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5507    2.0689    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6296   -2.0902   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -3.6267    0.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -1.3180    2.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -0.0134    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6373   -1.6483    2.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3463   -2.4406   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   -1.4445   -2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975   -2.3484   -1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    0.4926   -1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515   -1.9610   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7778   -2.7196   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -1.8171   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3107   -0.0078   -1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    1.1594   -0.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9456    1.0607   -2.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079    1.2748    1.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9475   -0.0541    2.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044    1.1084    2.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.6508    1.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9715    2.6746    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    2.6043   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    2.2893   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349    2.6077    0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.6278    0.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3501    1.8482    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5438    0.2852   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017    1.7736   -1.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2147    0.1596   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131   -2.2158   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
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  6  7  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ganoderate JC	Generator
(6R)-4-Hydroxy-6-[(2S,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₀H₄₄O₅

Average Mass

484.6770 Da

Monoisotopic Mass

484.31887 Da

IUPAC Name

(2Z,4S,6R)-4-hydroxy-6-[(2S,7S,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2Z,4S,6R)-4-hydroxy-6-[(2S,7S,11R,12S,14R,15R)-12-hydroxy-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC(O)C=C(C)C(O)=O)[C@H]1C[C@H](O)[C@@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C30H44O5/c1-17(14-19(31)15-18(2)26(34)35)22-16-25(33)30(7)21-8-9-23-27(3,4)24(32)11-12-28(23,5)20(21)10-13-29(22,30)6/h8,10,15,17,19,22-23,25,31,33H,9,11-14,16H2,1-7H3,(H,34,35)/t17-,19?,22-,23?,25+,28-,29-,30-/m1/s1

InChI Key

NUTLQKXDJNCAOL-WQBLBXPZSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma sinense	NPAtlas	22161763

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.39	ALOGPS
logP	4.64	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	4.52	ChemAxon
pKa (Strongest Basic)	-0.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.59 m³·mol⁻¹	ChemAxon
Polarizability	55.71 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

NPA010123

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585892

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu JQ, Wang CF, Li Y, Luo HR, Qiu MH: Isolation and bioactivity evaluation of terpenoids from the medicinal fungus Ganoderma sinense. Planta Med. 2012 Mar;78(4):368-76. doi: 10.1055/s-0031-1280441. Epub 2011 Dec 12. [PubMed:22161763 ]
Yang C, Li W, Li C, Zhou Z, Xiao Y, Yan X: Metabolism of ganoderic acids by a Ganoderma lucidum cytochrome P450 and the 3-keto sterol reductase ERG27 from yeast. Phytochemistry. 2018 Nov;155:83-92. doi: 10.1016/j.phytochem.2018.07.009. Epub 2018 Aug 2. [PubMed:30077898 ]

Showing NP-Card for Ganoderic acid Jc (NP0010517)

MOL for NP0010517 (Ganoderic acid Jc)

3D MOL for NP0010517 (Ganoderic acid Jc)

3D SDF for NP0010517 (Ganoderic acid Jc)

3D-SDF for NP0010517 (Ganoderic acid Jc)

PDB for NP0010517 (Ganoderic acid Jc)

3D PDB for NP0010517 (Ganoderic acid Jc)

SMILES for NP0010517 (Ganoderic acid Jc)

INCHI for NP0010517 (Ganoderic acid Jc)

Structure for NP0010517 (Ganoderic acid Jc)

3D Structure for NP0010517 (Ganoderic acid Jc)