NP-MRD: Showing NP-Card for Piptolinic acid B (NP0016871)

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Record Information

Version

2.0

Created at

2021-01-06 01:44:29 UTC

Updated at

2021-07-15 17:23:55 UTC

NP-MRD ID

NP0016871

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Piptolinic acid B

Provided By

NPAtlas

Description

Piptolinic acid B is also known as piptolinate b. Piptolinic acid B is found in Fomitopsis and Fomitopsis betulina. Based on a literature review very few articles have been published on Piptolinic acid B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042107233D          

 83 85  0  0  0  0            999 V2000
    4.1317   -2.4130    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -1.4648    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.1081    0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8173    0.2961   -0.7142 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1183    1.6473   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9017    1.9581   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    3.0913   -2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.9494   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.8261    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4011    3.2646   -0.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0005    3.2153    0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1779    1.8111    0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1096    1.5946    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.2924    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.0319    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.9394    0.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7096   -0.3346    0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7269    1.0385   -0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0879    1.0925   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.5494    0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1244   -0.8621   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -1.7634    1.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2681   -2.6888    1.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6584   -3.4067    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -3.2198   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -4.3835   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474    0.4209    0.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2456    0.7926   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    2.0815   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -0.0952   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.6495    1.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6441    2.3369    0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985   -1.7697    0.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5224   -3.1699    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -1.6322   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -3.4043    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -2.1825    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.0099    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    0.5774    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.4679   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    0.4741   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    2.3930   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.0735   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.7692    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    3.9739    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    3.5936   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    3.9336    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    3.4783   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    1.7845    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.3524    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.5816    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.5447    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.7009   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -0.3166    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.9880   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.1648   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    2.0184   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.2464   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.0166   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.9697   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -1.8197   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -2.3863    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.5264    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -3.5380    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103   -2.2856    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -4.2184   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -0.1198    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    2.3699   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791    2.9180   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084    0.4995   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.7913   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.6989   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.3472    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    2.3771    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    3.2000    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.6796   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -1.0555    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -3.8789   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -3.3137    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -3.2715    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -1.7430   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.4775   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -0.7233   -1.7349 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
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 32 14  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  8 43  1  0  0  0  0
  9 44  1  1  0  0  0
 10 45  1  0  0  0  0
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 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
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 16 52  1  0  0  0  0
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 35 81  1  0  0  0  0
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M  END

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    4.1317   -2.4130    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -1.4648    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.1081    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    0.2961   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.6473   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9017    1.9581   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    3.0913   -2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.9494   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.8261    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4011    3.2646   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.2153    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    1.8111    0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1096    1.5946    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.2924    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.0319    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0879    1.0925   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.5494    0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1560   -1.7634    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5137    2.0815   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -0.0952   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.6495    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.3369    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.7697    0.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5224   -3.1699    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -1.6322   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2103   -2.2856    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0791    2.9180   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084    0.4995   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.7913   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.6989   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.3472    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    2.3771    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    3.2000    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.6796   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -1.0555    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -3.8789   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -3.3137    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -3.2715    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -1.7430   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.4775   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -0.7233   -1.7349 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
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
 27 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  1  0
 33 35  1  0
 18  9  1  0
 18 12  1  0
 32 14  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  1
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  1
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  1
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

  Mrv1652307042107233D          

 83 85  0  0  0  0            999 V2000
    4.1317   -2.4130    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -1.4648    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.1081    0.6665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8173    0.2961   -0.7142 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1183    1.6473   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9017    1.9581   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    3.0913   -2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.9494   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.8261    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4011    3.2646   -0.1224 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0005    3.2153    0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1779    1.8111    0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1096    1.5946    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.2924    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.0319    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.9394    0.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7096   -0.3346    0.4690 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7269    1.0385   -0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0879    1.0925   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.5494    0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1244   -0.8621   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -1.7634    1.1439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2681   -2.6888    1.2749 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6584   -3.4067    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7245   -3.2198   -0.6014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -4.3835   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474    0.4209    0.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2456    0.7926   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    2.0815   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -0.0952   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.6495    1.3389 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6441    2.3369    0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0985   -1.7697    0.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5224   -3.1699    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -1.6322   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -3.4043    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -2.1825    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.0099    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    0.5774    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.4679   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    0.4741   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    2.3930   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.0735   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.7692    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    3.9739    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    3.5936   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    3.9336    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    3.4783   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    1.7845    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.3524    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.5816    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.5447    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.7009   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -0.3166    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.9880   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.1648   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    2.0184   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.2464   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.0166   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.9697   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -1.8197   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -2.3863    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.5264    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -3.5380    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103   -2.2856    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -4.2184   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -0.1198    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    2.3699   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791    2.9180   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084    0.4995   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.7913   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.6989   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.3472    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    2.3771    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    3.2000    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.6796   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -1.0555    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -3.8789   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -3.3137    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -3.2715    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -1.7430   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.4775   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -0.7233   -1.7349 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
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  3  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
 32 14  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  5 42  1  1  0  0  0
  8 43  1  0  0  0  0
  9 44  1  1  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 13 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 21 61  1  0  0  0  0
 22 62  1  0  0  0  0
 22 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  1  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 70  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 32 75  1  0  0  0  0
 32 76  1  0  0  0  0
 33 77  1  1  0  0  0
 34 78  1  0  0  0  0
 34 79  1  0  0  0  0
 34 80  1  0  0  0  0
 35 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016871

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1(C2=C(C([H])([H])C([H])([H])[C@@]1([H])C(=C([H])[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C(=O)O[H])C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O4/c1-19(2)21(5)9-10-22(28(34)35)24-13-17-31(8)26-12-11-23(20(3)4)29(6,16-15-27(32)33)25(26)14-18-30(24,31)7/h19,22-24H,3,5,9-18H2,1-2,4,6-8H3,(H,32,33)(H,34,35)/t22-,23+,24-,29+,30-,31+/m1/s1

> <INCHI_KEY>
LLMXBZDIOIJCEF-GOCHJLPOSA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.721

> <EXACT_MASS>
484.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.04594132501899

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
7.158521643333332

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.2200421383304

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.617246315623904

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
141.5676

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 83 85  0  0  0  0  0  0  0  0999 V2000
    4.1317   -2.4130    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -1.4648    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.1081    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    0.2961   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.6473   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9017    1.9581   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    3.0913   -2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.9494   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.8261    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4011    3.2646   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.2153    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    1.8111    0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1096    1.5946    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.2924    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.0319    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.9394    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.3346    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.0385   -0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1560   -1.7634    1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681   -2.6888    1.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6584   -3.4067    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8241   -4.3835   -0.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2474    0.4209    0.6386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2456    0.7926   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137    2.0815   -0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0917   -0.0952   -1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.6495    1.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441    2.3369    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0985   -1.7697    0.0785 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5224   -3.1699    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1749   -1.6322   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5418   -3.4043    1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605   -2.1825    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990    0.0099    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    0.5774    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235   -0.4679   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8076    0.4741   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    2.3930   -0.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9844    0.0735   -3.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.7692    1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9813    3.9739    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4623    3.5936   -1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    3.9336    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    3.4783   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118    1.7845    2.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    2.3524    2.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.5816    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -1.5447    1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129   -1.7009   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1556   -0.3166    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679   -0.9880   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1472    0.1648   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727    2.0184   -2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.2464   -1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4458    0.0166   -1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.9697   -1.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624   -1.8197   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -2.3863    0.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8017   -1.5264    2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0401   -3.5380    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103   -2.2856    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5149   -4.2184   -1.4787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8368   -0.1198    1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839    2.3699   -1.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0791    2.9180   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9084    0.4995   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6186   -0.7913   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6909   -0.6989   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.3472    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4875    2.3771    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292    3.2000    1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349    2.6796   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919   -1.0555    0.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8443   -3.8789   -0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -3.3137    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033   -3.2715    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -1.7430   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234   -2.4775   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7564   -0.7233   -1.7349 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
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 15 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 20 27  1  0
 27 28  1  0
 28 29  2  3
 28 30  1  0
 27 31  1  0
 31 32  1  0
  2 33  1  0
 33 34  1  0
 33 35  1  0
 18  9  1  0
 18 12  1  0
 32 14  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  1
  8 43  1  0
  9 44  1  1
 10 45  1  0
 10 46  1  0
 11 47  1  0
 11 48  1  0
 13 49  1  0
 13 50  1  0
 13 51  1  0
 16 52  1  0
 16 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 19 58  1  0
 21 59  1  0
 21 60  1  0
 21 61  1  0
 22 62  1  0
 22 63  1  0
 23 64  1  0
 23 65  1  0
 26 66  1  0
 27 67  1  1
 29 68  1  0
 29 69  1  0
 30 70  1  0
 30 71  1  0
 30 72  1  0
 31 73  1  0
 31 74  1  0
 32 75  1  0
 32 76  1  0
 33 77  1  1
 34 78  1  0
 34 79  1  0
 34 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       4.132  -2.413   1.341  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.791  -1.465   0.687  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.147  -0.108   0.667  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.817   0.296  -0.714  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.118   1.647  -0.837  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.902   1.958  -2.270  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.061   3.091  -2.760  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.503   0.949  -3.117  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.975   1.826   0.057  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.401   3.265  -0.122  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.001   3.215   0.419  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.178   1.811   0.863  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.110   1.595   2.314  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.555   1.292   0.646  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.781   0.032   0.516  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.653  -0.939   0.567  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.710  -0.335   0.469  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.727   1.038  -0.084  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.088   1.093  -1.429  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.167  -0.549   0.281  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.124  -0.862  -1.215  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.156  -1.763   1.144  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.268  -2.689   1.275  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.658  -3.407   0.036  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.724  -3.220  -0.601  0.00  0.00           O+0
HETATM   26  O   UNK     0      -3.824  -4.383  -0.528  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.247   0.421   0.639  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.246   0.793  -0.339  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.514   2.082  -0.514  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.092  -0.095  -1.173  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.751   1.650   1.339  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.644   2.337   0.608  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.098  -1.770   0.079  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.522  -3.170   0.458  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.175  -1.632  -1.406  0.00  0.00           C+0
HETATM   36  H   UNK     0       4.542  -3.404   1.390  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.160  -2.183   1.835  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.399   0.010   1.438  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.013   0.577   0.988  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.324  -0.468  -1.339  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.808   0.474  -1.241  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.899   2.393  -0.493  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.984   0.074  -3.271  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.318   1.769   1.100  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.981   3.974   0.516  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.462   3.594  -1.157  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.155   3.934   1.259  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.761   3.478  -0.343  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.112   1.785   2.665  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.540   2.352   2.854  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.306   0.582   2.591  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.658  -1.545   1.499  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.713  -1.701  -0.266  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.156  -0.317   1.519  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.368  -0.988  -0.108  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.147   0.165  -2.026  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.373   2.018  -2.002  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.018   1.246  -1.302  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.446   0.017  -1.812  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.049  -0.970  -1.589  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.562  -1.820  -1.481  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.275  -2.386   0.754  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.802  -1.526   2.197  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.040  -3.538   1.998  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.210  -2.286   1.703  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.515  -4.218  -1.479  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.837  -0.120   1.462  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.284   2.370  -1.268  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.079   2.918  -0.012  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.908   0.500  -1.680  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.619  -0.791  -1.828  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.691  -0.699  -0.423  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.256   1.347   2.340  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.487   2.377   1.665  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.329   3.200   1.225  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.835   2.680  -0.399  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.892  -1.056   0.487  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.844  -3.879  -0.023  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.588  -3.314   0.072  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.503  -3.272   1.548  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.230  -1.743  -1.946  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.823  -2.478  -1.796  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.756  -0.723  -1.735  0.00  0.00           H+0
CONECT    1    2   36   37                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   38   39                                             
CONECT    4    3    5   40   41                                             
CONECT    5    4    6    9   42                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   43                                                       
CONECT    9    5   10   18   44                                             
CONECT   10    9   11   45   46                                             
CONECT   11   10   12   47   48                                             
CONECT   12   11   13   14   18                                             
CONECT   13   12   49   50   51                                             
CONECT   14   12   15   32                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   52   53                                             
CONECT   17   16   18   54   55                                             
CONECT   18   17   19    9   12                                             
CONECT   19   18   56   57   58                                             
CONECT   20   15   21   22   27                                             
CONECT   21   20   59   60   61                                             
CONECT   22   20   23   62   63                                             
CONECT   23   22   24   64   65                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   66                                                       
CONECT   27   20   28   31   67                                             
CONECT   28   27   29   30                                                  
CONECT   29   28   68   69                                                  
CONECT   30   28   70   71   72                                             
CONECT   31   27   32   73   74                                             
CONECT   32   31   14   75   76                                             
CONECT   33    2   34   35   77                                             
CONECT   34   33   78   79   80                                             
CONECT   35   33   81   82   83                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    5                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   10                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   13                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   19                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   21                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   23                                                            
CONECT   65   23                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
CONECT   70   30                                                            
CONECT   71   30                                                            
CONECT   72   30                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
MASTER        0    0    0    0    0    0    0    0   83    0  170    0
END

RDKit          3D

83 85  0  0  0  0  0  0  0  0999 V2000
    4.1317   -2.4130    1.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -1.4648    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.1081    0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    0.2961   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.6473   -0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9017    1.9581   -2.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0612    3.0913   -2.7597 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    0.9494   -3.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    1.8261    0.0569 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4011    3.2646   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    3.2153    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    1.8111    0.8632 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1096    1.5946    2.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    1.2924    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    0.0319    0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6528   -0.9394    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7096   -0.3346    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    1.0385   -0.0835 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0879    1.0925   -1.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1674   -0.5494    0.2812 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
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 35 83  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Piptolinate b	Generator
(2R)-2-[(3AR,6S,7S,9BR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3ah,4H,5H,6H,7H,8H,9H,9BH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoate	Generator

Chemical Formula

C₃₁H₄₈O₄

Average Mass

484.7210 Da

Monoisotopic Mass

484.35526 Da

IUPAC Name

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,3aH,4H,5H,6H,7H,8H,9H,9bH-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(3R,3aR,6S,7S,9bR)-6-(2-carboxyethyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,7H,8H,9H-cyclopenta[a]naphthalen-3-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H](C1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@](C)(CCC(O)=O)[C@@H](CC3)C(C)=C)C(O)=O

InChI Identifier

InChI=1S/C31H48O4/c1-19(2)21(5)9-10-22(28(34)35)24-13-17-31(8)26-12-11-23(20(3)4)29(6,16-15-27(32)33)25(26)14-18-30(24,31)7/h19,22-24H,3,5,9-18H2,1-2,4,6-8H3,(H,32,33)(H,34,35)/t22-,23+,24?,29+,30-,31+/m1/s1

InChI Key

LLMXBZDIOIJCEF-GOCHJLPOSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fomitopsis	NPAtlas	28800422
Fomitopsis betulina	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.99	ALOGPS
logP	7.16	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	141.57 m³·mol⁻¹	ChemAxon
Polarizability	57.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA023610

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442164

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590867

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Piptolinic acid B (NP0016871)

MOL for NP0016871 (Piptolinic acid B)

3D MOL for NP0016871 (Piptolinic acid B)

3D SDF for NP0016871 (Piptolinic acid B)

3D-SDF for NP0016871 (Piptolinic acid B)

PDB for NP0016871 (Piptolinic acid B)

3D PDB for NP0016871 (Piptolinic acid B)

SMILES for NP0016871 (Piptolinic acid B)

INCHI for NP0016871 (Piptolinic acid B)

Structure for NP0016871 (Piptolinic acid B)

3D Structure for NP0016871 (Piptolinic acid B)