NP-MRD: Showing NP-Card for 3-Epipachymic acid (NP0007363)

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Record Information

Version

2.0

Created at

2020-12-09 04:11:04 UTC

Updated at

2021-07-15 16:57:22 UTC

NP-MRD ID

NP0007363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Epipachymic acid

Provided By

NPAtlas

Description

3-Epipachymic acid is also known as 3-epipachymate. 3-Epipachymic acid is found in Ganoderma resinaceum, Trametes feei, Trametes lilacino-gilva and Poria cocos . 3-Epipachymic acid was first documented in 2007 (PMID: 17943562). Based on a literature review very few articles have been published on 3-Epipachymic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307012119513D          

 90 93  0  0  0  0            999 V2000
    6.9678    2.3657   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389    1.2779   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.3752   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8450    0.2953    0.9023 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6005   -0.5607    0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8756   -1.9479    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.9434    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.3403   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    0.1246    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4772    0.6616   -1.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8953    2.0003   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.7116   -1.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2273    0.4673   -0.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1514    1.6584    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.1558   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.8022    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -1.3058    1.6851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6178   -1.0059    1.6181 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1339   -0.6374    0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1639   -1.7918   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -1.0097    0.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3554   -2.3498   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -0.9290    1.8295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1881   -1.3036    1.6634 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8821   -0.5854    0.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0120    0.0709    1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3114   -0.1958    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4872    0.4989    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4836   -1.0537   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.4529   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2556    1.7699    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095    0.6873   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.1437   -0.3455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2440   -0.1036   -1.7800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7324   -0.0285   -1.8381 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8172    0.9284    1.0395 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8939    1.9826    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -0.4208    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.6057   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    3.0299   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.6471   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.6923   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.3111    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.0748    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.6218    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -3.0203   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    1.0584    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.0786   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.4905   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.0144   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.7152   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    1.5179    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    2.4201    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    2.1745    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -2.4144    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -0.9086    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.2778    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.9541    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.7648   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.7270   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -1.8986   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -2.7188   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.4571   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -3.1132    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -1.5938    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.1288    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -2.4081    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -1.1542    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008   -1.3032   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    1.3379    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0512   -0.2001    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1494    0.9244    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    1.5832    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    2.3212    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.4053    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.7927   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    1.6680   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.1437   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.0500   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -1.1362   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.6553   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.7274   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    0.9967   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.8463    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.9667    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6303    1.7443    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3992    2.0451    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240   -0.4386    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092   -0.6017   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329   -1.2418    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 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
 16 21  1  0  0  0  0
 21 22  1  6  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  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 19  9  1  0  0  0  0
 33 21  1  0  0  0  0
 19 13  1  0  0  0  0
 35 15  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  1  0  0  0
  8 46  1  0  0  0  0
  9 47  1  1  0  0  0
 10 48  1  6  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
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 17 55  1  0  0  0  0
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 20 59  1  0  0  0  0
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 28 70  1  0  0  0  0
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 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
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 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  1  0  0  0
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 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  1  0  0  0
 37 85  1  0  0  0  0
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 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
    6.9678    2.3657   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389    1.2779   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.3752   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    0.2953    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -0.5607    0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8756   -1.9479    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.9434    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.3403   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    0.1246    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4772    0.6616   -1.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8953    2.0003   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.7116   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.4673   -0.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1514    1.6584    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.1558   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.8022    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -1.3058    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -1.0059    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.6374    0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1639   -1.7918   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -1.0097    0.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3554   -2.3498   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -0.9290    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -1.3036    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8821   -0.5854    0.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0120    0.0709    1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3114   -0.1958    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4872    0.4989    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4836   -1.0537   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.4529   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2556    1.7699    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095    0.6873   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.1437   -0.3455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2440   -0.1036   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8172    0.9284    1.0395 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8939    1.9826    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -0.4208    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.6057   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    3.0299   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.6471   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.6923   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4975   -0.0748    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.6218    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -3.0203   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    1.0584    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.0786   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.4905   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.0144   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.7152   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    1.5179    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    2.4201    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    2.1745    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -2.4144    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -0.9086    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.2778    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.9541    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.7648   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.7270   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -1.8986   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -2.7188   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.4571   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -3.1132    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -1.5938    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.1288    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -2.4081    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -1.1542    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008   -1.3032   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    1.3379    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0512   -0.2001    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5705    1.5832    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    2.3212    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.4053    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.7927   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    1.6680   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.1437   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.0500   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -1.1362   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.6553   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.7274   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    0.9967   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.8463    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.9667    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6303    1.7443    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3992    2.0451    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240   -0.4386    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092   -0.6017   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329   -1.2418    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 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
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  1
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 19  9  1  0
 33 21  1  0
 19 13  1  0
 35 15  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  8 46  1  0
  9 47  1  1
 10 48  1  6
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

  Mrv1652307012119513D          

 90 93  0  0  0  0            999 V2000
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    6.8389    1.2779   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.3752   -0.3176 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8450    0.2953    0.9023 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6005   -0.5607    0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8756   -1.9479    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.9434    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.3403   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    0.1246    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4772    0.6616   -1.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8953    2.0003   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.7116   -1.5811 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2273    0.4673   -0.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1514    1.6584    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.1558   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8397   -1.3058    1.6851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6178   -1.0059    1.6181 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.4836   -1.0537   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.4529   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2556    1.7699    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095    0.6873   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2440   -0.1036   -1.7800 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.8939    1.9826    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -0.4208    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1132   -0.6471   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.6923   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.3111    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.0748    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.6218    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -3.0203   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    1.0584    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.0786   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.4905   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  9  1  0  0  0  0
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 25 26  1  0  0  0  0
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 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 19  9  1  0  0  0  0
 33 21  1  0  0  0  0
 19 13  1  0  0  0  0
 35 15  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  1  0  0  0
  8 46  1  0  0  0  0
  9 47  1  1  0  0  0
 10 48  1  6  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 14 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  0  0  0  0
 18 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 22 64  1  0  0  0  0
 23 65  1  0  0  0  0
 23 66  1  0  0  0  0
 24 67  1  0  0  0  0
 24 68  1  0  0  0  0
 25 69  1  6  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 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
 33 79  1  1  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  1  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007363

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25+,26-,27+,28-,31+,32+,33-/m0/s1

> <INCHI_KEY>
VDYCLYGKCGVBHN-FOWHHFFXSA-N

> <FORMULA>
C33H52O5

> <MOLECULAR_WEIGHT>
528.774

> <EXACT_MASS>
528.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.71037108443029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.26

> <JCHEM_LOGP>
6.119711318

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.901633417331979

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.773536772096083

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8541810829072087

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
150.45610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
    6.9678    2.3657   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389    1.2779   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.3752   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    0.2953    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -0.5607    0.8365 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8756   -1.9479    0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   -2.9434    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908   -2.3403   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325    0.1246    0.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4772    0.6616   -1.1087 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8953    2.0003   -1.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    0.7116   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    0.4673   -0.3057 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1514    1.6584    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.1558   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6147   -0.8022    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397   -1.3058    1.6851 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -1.0059    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -0.6374    0.2918 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1639   -1.7918   -0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -1.0097    0.4640 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3554   -2.3498   -0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -0.9290    1.8295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1881   -1.3036    1.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8821   -0.5854    0.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0120    0.0709    1.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3114   -0.1958    0.7284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4872    0.4989    1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4836   -1.0537   -0.1571 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665    0.4529   -0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2556    1.7699    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7095    0.6873   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.1437   -0.3455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2440   -0.1036   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.0285   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.9284    1.0395 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8939    1.9826    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -0.4208    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.6057   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    3.0299   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.6471   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.6923   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.3111    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.0748    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3343   -0.6218    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -3.0203   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2708    1.0584    0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    0.0786   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    2.4905   -1.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -0.0144   -2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244    1.7152   -1.9481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093    1.5179    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    2.4201    0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340    2.1745    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0518   -2.4144    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769   -0.9086    2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9151   -0.2778    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.9541    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.7648   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.7270   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -1.8986   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -2.7188   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.4571   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -3.1132    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -1.5938    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.1288    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -2.4081    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -1.1542    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008   -1.3032   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    1.3379    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0512   -0.2001    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1494    0.9244    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5705    1.5832    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3017    2.3212    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0238    2.4053    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8121    0.7927   -1.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    1.6680   -1.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5251   -0.1437   -2.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441    1.0500   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -1.1362   -2.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6647    0.6553   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.7274   -2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    0.9967   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    0.8463    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.9667    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6303    1.7443    1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3992    2.0451    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5240   -0.4386    0.9108 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3092   -0.6017   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9329   -1.2418    1.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 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
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  1
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 19  9  1  0
 33 21  1  0
 19 13  1  0
 35 15  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  8 46  1  0
  9 47  1  1
 10 48  1  6
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       6.968   2.366  -0.762  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.839   1.278  -0.035  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.664   0.375  -0.318  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.845   0.295   0.902  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.600  -0.561   0.837  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.876  -1.948   0.493  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.598  -2.943   1.234  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.491  -2.340  -0.717  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.433   0.125   0.275  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.477   0.662  -1.109  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.895   2.000  -1.154  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.006   0.712  -1.581  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.227   0.467  -0.306  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.151   1.658   0.578  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.084  -0.156  -0.510  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.615  -0.802   0.524  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.840  -1.306   1.685  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.618  -1.006   1.618  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.134  -0.637   0.292  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.164  -1.792  -0.658  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.107  -1.010   0.464  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.355  -2.350  -0.131  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.736  -0.929   1.829  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.188  -1.304   1.663  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.882  -0.585   0.560  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.012   0.071   1.120  0.00  0.00           O+0
HETATM   27  C   UNK     0      -8.311  -0.196   0.728  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.487   0.499   1.323  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.484  -1.054  -0.157  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.066   0.453  -0.135  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.256   1.770   0.626  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.710   0.687  -1.508  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.643   0.144  -0.346  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.244  -0.104  -1.780  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.732  -0.029  -1.838  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.817   0.928   1.040  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.894   1.983   1.131  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.431  -0.421   0.689  0.00  0.00           C+0
HETATM   39  H   UNK     0       6.259   2.606  -1.533  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.793   3.030  -0.586  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.113  -0.647  -0.536  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.222   0.692  -1.243  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.524   1.311   1.220  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.497  -0.075   1.746  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.334  -0.622   1.972  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.989  -3.020  -1.281  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.271   1.058   0.937  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.002   0.079  -1.857  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.412   2.490  -1.859  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.802  -0.014  -2.364  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.724   1.715  -1.948  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.409   1.518   1.625  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.881   2.420   0.174  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.834   2.175   0.550  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.052  -2.414   1.732  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.277  -0.909   2.637  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.915  -0.278   2.427  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.144  -1.954   1.940  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.944  -1.765  -1.413  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.244  -2.727  -0.070  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.196  -1.899  -1.207  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.498  -2.719  -0.754  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.263  -2.457  -0.721  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.432  -3.113   0.699  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.279  -1.594   2.568  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.700   0.129   2.179  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.277  -2.408   1.472  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.670  -1.154   2.660  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.301  -1.303  -0.205  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.169   1.338   1.956  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.051  -0.200   1.979  0.00  0.00           H+0
HETATM   72  H   UNK     0     -10.149   0.924   0.534  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.571   1.583   1.679  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.302   2.321   0.626  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.024   2.405   0.167  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.812   0.793  -1.415  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.339   1.668  -1.877  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.525  -0.144  -2.198  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.044   1.050  -0.026  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.517  -1.136  -2.081  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.665   0.655  -2.471  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.358  -0.727  -2.597  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.454   0.997  -2.225  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.287   0.846   2.004  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.426   2.967   1.338  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.630   1.744   1.930  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.399   2.045   0.162  0.00  0.00           H+0
HETATM   88  H   UNK     0       9.524  -0.439   0.911  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.309  -0.602  -0.396  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.933  -1.242   1.229  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6    9   45                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   46                                                       
CONECT    9    5   10   19   47                                             
CONECT   10    9   11   12   48                                             
CONECT   11   10   49                                                       
CONECT   12   10   13   50   51                                             
CONECT   13   12   14   15   19                                             
CONECT   14   13   52   53   54                                             
CONECT   15   13   16   35                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   57   58                                             
CONECT   19   18   20    9   13                                             
CONECT   20   19   59   60   61                                             
CONECT   21   16   22   23   33                                             
CONECT   22   21   62   63   64                                             
CONECT   23   21   24   65   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   24   26   30   69                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   70   71   72                                             
CONECT   29   27                                                            
CONECT   30   25   31   32   33                                             
CONECT   31   30   73   74   75                                             
CONECT   32   30   76   77   78                                             
CONECT   33   30   34   21   79                                             
CONECT   34   33   35   80   81                                             
CONECT   35   34   15   82   83                                             
CONECT   36    2   37   38   84                                             
CONECT   37   36   85   86   87                                             
CONECT   38   36   88   89   90                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   28                                                            
CONECT   71   28                                                            
CONECT   72   28                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

RDKit          3D

90 93  0  0  0  0  0  0  0  0999 V2000
    6.9678    2.3657   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389    1.2779   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    0.3752   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7095    0.6873   -1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429    0.1437   -0.3455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2440   -0.1036   -1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7324   -0.0285   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8172    0.9284    1.0395 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8939    1.9826    1.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314   -0.4208    0.6888 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.6057   -1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    3.0299   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132   -0.6471   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    0.6923   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5239    1.3111    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3343   -0.6218    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9886   -3.0203   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0020    0.0786   -1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9151   -0.2778    2.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1443   -1.9541    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439   -1.7648   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445   -2.7270   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955   -1.8986   -1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -2.7188   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2626   -2.4571   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -3.1132    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793   -1.5938    2.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.1288    2.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2774   -2.4081    1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697   -1.1542    2.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008   -1.3032   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1689    1.3379    1.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0512   -0.2001    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1494    0.9244    0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
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 12 13  1  0
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 17 18  1  0
 18 19  1  0
 19 20  1  6
 16 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 25 30  1  0
 30 31  1  1
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 19  9  1  0
 33 21  1  0
 19 13  1  0
 35 15  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  1
  8 46  1  0
  9 47  1  1
 10 48  1  6
 11 49  1  0
 12 50  1  0
 12 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
 20 61  1  0
 22 62  1  0
 22 63  1  0
 22 64  1  0
 23 65  1  0
 23 66  1  0
 24 67  1  0
 24 68  1  0
 25 69  1  6
 28 70  1  0
 28 71  1  0
 28 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  1
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Epipachymate	Generator
(2S)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(Acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₃H₅₂O₅

Average Mass

528.7740 Da

Monoisotopic Mass

528.38147 Da

IUPAC Name

(2S)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2S)-2-[(2S,5R,7R,11R,13R,14R,15R)-5-(acetyloxy)-13-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25+,26-,27+,28-,31+,32+,33-/m0/s1

InChI Key

VDYCLYGKCGVBHN-FOWHHFFXSA-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 resinaceum	NPAtlas	17943562
Trametes feei	Fungi	KNApSAcK
Trametes lilacino-gilva	Fungi	KNApSAcK
Wolfiporia cocos	-	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.26	ALOGPS
logP	6.12	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.46 m³·mol⁻¹	ChemAxon
Polarizability	62.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA012315

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441211

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586524

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Niu XM, Li SH, Xiao WL, Sun HD, Che CT: Two new lanostanoids from Ganoderma resinaceum. J Asian Nat Prod Res. 2007 Sep-Dec;9(6-8):659-64. doi: 10.1080/10286020600979910. [PubMed:17943562 ]

Showing NP-Card for 3-Epipachymic acid (NP0007363)

MOL for NP0007363 (3-Epipachymic acid)

3D MOL for NP0007363 (3-Epipachymic acid)

3D SDF for NP0007363 (3-Epipachymic acid)

3D-SDF for NP0007363 (3-Epipachymic acid)

PDB for NP0007363 (3-Epipachymic acid)

3D PDB for NP0007363 (3-Epipachymic acid)

SMILES for NP0007363 (3-Epipachymic acid)

INCHI for NP0007363 (3-Epipachymic acid)

Structure for NP0007363 (3-Epipachymic acid)

3D Structure for NP0007363 (3-Epipachymic acid)