NP-MRD: Showing NP-Card for Fomitopinic acid B (NP0005663)

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Record Information

Version

1.0

Created at

2020-12-09 02:51:17 UTC

Updated at

2021-07-15 16:52:38 UTC

NP-MRD ID

NP0005663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomitopinic acid B

Provided By

NPAtlas

Description

Fomitopinic acid B is found in Fomitopsis pinicola and Fomitopsis pinicola (Pers.) Pat. . It was first documented in 2005 (PMID: 15679320). Based on a literature review very few articles have been published on (2R,5S)-2-[(2S,5R,7R,11R,14R,15R)-5-(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-5,6-dihydroxy-6-methylheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118043D          

 90 93  0  0  0  0            999 V2000
   -8.2634    2.7737    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7975    1.4021    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419    0.4650    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    1.0749    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.2405    0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2226   -0.8309    1.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7739   -0.4391    1.9475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1800   -0.8944    0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2875   -2.3848    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.5592    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.1467   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    0.3759   -1.7567 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1819   -0.4328   -1.7482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8797   -0.1441   -0.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3560   -0.2907   -0.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8093   -1.4691   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.9569   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.6946   -0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1323    1.5445    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.3748   -1.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2498    1.2595   -0.9238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3877    0.0877    0.0672 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4474   -0.7894   -0.5353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7449    0.0023   -0.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2940    0.5325    0.5699 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5578    1.3062    0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3841    2.4015   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    0.5053   -0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9328    1.4391   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -0.6463    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    0.0557   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.9702    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.1471    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.9223   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.5334    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8401   -1.5157   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -1.1747    1.3319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0440    1.6639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2151    3.3645    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2585    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3287    2.7292    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534   -0.8628    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -1.9342    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.4319    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.6303    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -1.0058    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -2.7741    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -2.7757    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -2.8010   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.4605   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.1410   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.2488   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.5027   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    0.9513   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -2.2274   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -1.1715   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -1.9702   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    1.8301   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    1.0611   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    0.7946   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.7180    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    2.5386    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    1.1396    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.4573   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.9766   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    2.2013   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.0794   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4303    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.0976   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    0.7746   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -0.7806   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2083    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.3200    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.7856    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    3.1380   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6389    1.1173   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    1.3735    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    2.4910   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -1.5425    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -0.8219    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -0.4372    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355    0.0448   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -2.9789   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.3044   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.0122   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.0772   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.8493    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.2833    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4094    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.0447    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 15  5  1  0  0  0  0
 35 18  1  0  0  0  0
 14  8  1  0  0  0  0
 38 10  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  5 42  1  6  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 54  1  1  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 19 61  1  0  0  0  0
 19 62  1  0  0  0  0
 19 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 21 66  1  0  0  0  0
 21 67  1  0  0  0  0
 22 68  1  1  0  0  0
 23 69  1  6  0  0  0
 24 70  1  0  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  1  0  0  0
 27 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
 30 81  1  0  0  0  0
 31 82  1  0  0  0  0
 34 83  1  0  0  0  0
 36 84  1  0  0  0  0
 36 85  1  0  0  0  0
 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 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
   -8.2634    2.7737    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7975    1.4021    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419    0.4650    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    1.0749    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.2405    0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2226   -0.8309    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -0.4391    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.8944    0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2875   -2.3848    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.5592    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.1467   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    0.3759   -1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -0.4328   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -0.1441   -0.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3560   -0.2907   -0.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8093   -1.4691   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.9569   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.6946   -0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1323    1.5445    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.3748   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.2595   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    0.0877    0.0672 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4474   -0.7894   -0.5353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7449    0.0023   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940    0.5325    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    1.3062    0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3841    2.4015   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    0.5053   -0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9328    1.4391   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -0.6463    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    0.0557   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.9702    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.1471    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.9223   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.5334    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8401   -1.5157   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -1.1747    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0440    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2151    3.3645    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2585    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3287    2.7292    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534   -0.8628    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -1.9342    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.4319    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.6303    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -1.0058    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -2.7741    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -2.7757    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -2.8010   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.4605   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.1410   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.2488   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.5027   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    0.9513   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -2.2274   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -1.1715   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -1.9702   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    1.8301   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    1.0611   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    0.7946   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.7180    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    2.5386    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    1.1396    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.4573   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.9766   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    2.2013   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.0794   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4303    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.0976   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    0.7746   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -0.7806   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2083    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.3200    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.7856    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    3.1380   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6389    1.1173   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    1.3735    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    2.4910   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -1.5425    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -0.8219    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -0.4372    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355    0.0448   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -2.9789   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.3044   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.0122   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.0772   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.8493    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.2833    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4094    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.0447    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 11 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  6
 23 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 15  5  1  0
 35 18  1  0
 14  8  1  0
 38 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  1
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 24 70  1  0
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 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
M  END


  Mrv1652307012118043D          

 90 93  0  0  0  0            999 V2000
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   -7.7975    1.4021    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4683    1.0749    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2226   -0.8309    1.9390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7739   -0.4391    1.9475 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.9328    1.4391   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -0.6463    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    0.0557   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.9702    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.1471    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.9223   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 37 38  1  0  0  0  0
 15  5  1  0  0  0  0
 35 18  1  0  0  0  0
 14  8  1  0  0  0  0
 38 10  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
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 12 50  1  0  0  0  0
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 14 54  1  1  0  0  0
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 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
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 20 65  1  0  0  0  0
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 22 68  1  1  0  0  0
 23 69  1  6  0  0  0
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 26 74  1  1  0  0  0
 27 75  1  0  0  0  0
 29 76  1  0  0  0  0
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 34 83  1  0  0  0  0
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 36 86  1  0  0  0  0
 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005663

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])[C@]([H])(O[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([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/C32H52O6/c1-19(33)38-26-15-16-30(6)22-14-18-31(7)21(20(27(35)36)9-12-25(34)29(4,5)37)13-17-32(31,8)23(22)10-11-24(30)28(26,2)3/h20-21,24-26,34,37H,9-18H2,1-8H3,(H,35,36)/t20-,21-,24+,25+,26-,30-,31-,32+/m1/s1

> <INCHI_KEY>
ZYJIVIYINCIQAB-VMLOCIKXSA-N

> <FORMULA>
C32H52O6

> <MOLECULAR_WEIGHT>
532.762

> <EXACT_MASS>
532.376389394

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.044221728899174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
5.45

> <JCHEM_LOGP>
4.943084537666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.850094262855585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.68053012166989

> <JCHEM_PKA_STRONGEST_BASIC>
-3.089036497736352

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
147.73510000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
   -8.2634    2.7737    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7975    1.4021    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419    0.4650    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    1.0749    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.2405    0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2226   -0.8309    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -0.4391    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.8944    0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2875   -2.3848    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -0.5592    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.1467   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019    0.3759   -1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1819   -0.4328   -1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8797   -0.1441   -0.4419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3560   -0.2907   -0.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8093   -1.4691   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.9569   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.6946   -0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1323    1.5445    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7864    1.3748   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2498    1.2595   -0.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3877    0.0877    0.0672 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4474   -0.7894   -0.5353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7449    0.0023   -0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2940    0.5325    0.5699 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    1.3062    0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3841    2.4015   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    0.5053   -0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9328    1.4391   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548   -0.6463    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    0.0557   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.9702    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.1471    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.9223   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.5334    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8401   -1.5157   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -1.1747    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0440    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2151    3.3645    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2585    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3287    2.7292    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534   -0.8628    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -1.9342    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.4319    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.6303    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -1.0058    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -2.7741    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -2.7757    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -2.8010   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.4605   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.1410   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.2488   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.5027   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    0.9513   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -2.2274   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -1.1715   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -1.9702   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    1.8301   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    1.0611   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    0.7946   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.7180    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    2.5386    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    1.1396    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.4573   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.9766   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    2.2013   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.0794   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4303    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.0976   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    0.7746   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -0.7806   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2083    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.3200    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.7856    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    3.1380   -0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6389    1.1173   -0.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3948    1.3735    0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6041    2.4910   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -1.5425    0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -0.8219    0.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875   -0.4372    1.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4355    0.0448   -1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553   -2.9789   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.3044   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.0122   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.0772   -2.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.8493    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.2833    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4094    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.0447    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  6
 15 17  1  0
 11 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  6
 23 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 15  5  1  0
 35 18  1  0
 14  8  1  0
 38 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  1
 23 69  1  6
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  1
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 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      -8.263   2.774   1.634  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.798   1.402   1.299  0.00  0.00           C+0
HETATM    3  O   UNK     0      -8.642   0.465   1.147  0.00  0.00           O+0
HETATM    4  O   UNK     0      -6.468   1.075   1.138  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.011  -0.241   0.815  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.223  -0.831   1.939  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.774  -0.439   1.948  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.180  -0.894   0.632  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.288  -2.385   0.543  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.724  -0.559   0.554  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.223   0.147  -0.459  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.902   0.376  -1.757  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.182  -0.433  -1.748  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.880  -0.144  -0.442  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.356  -0.291  -0.518  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.809  -1.469  -1.354  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.859   0.957  -1.275  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.137   0.695  -0.129  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.132   1.545   1.104  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.786   1.375  -1.264  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.250   1.260  -0.924  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.388   0.088   0.067  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.447  -0.789  -0.535  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.745   0.002  -0.703  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.294   0.533   0.570  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.558   1.306   0.323  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.384   2.401  -0.532  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.718   0.505  -0.167  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.933   1.439  -0.189  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.055  -0.646   0.764  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.551   0.056  -1.458  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.822  -1.970   0.240  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.444  -2.147   1.408  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.632  -2.922  -0.357  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.022  -0.533   0.066  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.840  -1.516  -1.070  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.587  -1.175   1.332  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.850  -1.044   1.664  0.00  0.00           C+0
HETATM   39  H   UNK     0      -8.215   3.365   0.677  0.00  0.00           H+0
HETATM   40  H   UNK     0      -7.640   3.259   2.409  0.00  0.00           H+0
HETATM   41  H   UNK     0      -9.329   2.729   1.909  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.953  -0.863   0.739  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.301  -1.934   2.019  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.668  -0.432   2.895  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.602   0.630   2.055  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.275  -1.006   2.749  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.255  -2.774   0.234  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.134  -2.776   1.593  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.424  -2.801  -0.035  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.126   1.460  -1.817  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.269   0.141  -2.634  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.816  -0.249  -2.627  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.891  -1.503  -1.783  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.682   0.951  -0.231  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.369  -2.227  -0.745  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.562  -1.172  -2.143  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.005  -1.970  -1.893  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.234   1.830  -1.037  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.918   1.061  -1.012  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.803   0.795  -2.363  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.911   1.718   1.481  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.572   2.539   0.871  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.710   1.140   1.944  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.463   2.457  -1.248  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.546   0.977  -2.261  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.543   2.201  -0.416  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.770   1.079  -1.869  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.713   0.430   1.045  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.140  -1.098  -1.554  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.710   0.775  -1.458  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.471  -0.781  -1.082  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.561   1.208   1.063  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.568  -0.320   1.228  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.885   1.786   1.311  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.889   3.138  -0.100  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.639   1.117  -0.964  0.00  0.00           H+0
HETATM   77  H   UNK     0       9.395   1.373   0.834  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.604   2.491  -0.377  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.550  -1.543   0.342  0.00  0.00           H+0
HETATM   80  H   UNK     0       9.150  -0.822   0.727  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.787  -0.437   1.807  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.435   0.045  -1.944  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.755  -2.979  -1.373  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.620  -2.304  -0.925  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.127  -2.012  -0.966  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.016  -1.077  -2.058  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.207  -0.849   2.216  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.788  -2.283   1.213  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.000  -0.409   2.568  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.274  -2.045   1.975  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   15   42                                             
CONECT    6    5    7   43   44                                             
CONECT    7    6    8   45   46                                             
CONECT    8    7    9   10   14                                             
CONECT    9    8   47   48   49                                             
CONECT   10    8   11   38                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13   50   51                                             
CONECT   13   12   14   52   53                                             
CONECT   14   13   15    8   54                                             
CONECT   15   14   16   17    5                                             
CONECT   16   15   55   56   57                                             
CONECT   17   15   58   59   60                                             
CONECT   18   11   19   20   35                                             
CONECT   19   18   61   62   63                                             
CONECT   20   18   21   64   65                                             
CONECT   21   20   22   66   67                                             
CONECT   22   21   23   35   68                                             
CONECT   23   22   24   32   69                                             
CONECT   24   23   25   70   71                                             
CONECT   25   24   26   72   73                                             
CONECT   26   25   27   28   74                                             
CONECT   27   26   75                                                       
CONECT   28   26   29   30   31                                             
CONECT   29   28   76   77   78                                             
CONECT   30   28   79   80   81                                             
CONECT   31   28   82                                                       
CONECT   32   23   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   83                                                       
CONECT   35   22   36   37   18                                             
CONECT   36   35   84   85   86                                             
CONECT   37   35   38   87   88                                             
CONECT   38   37   10   89   90                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44    6                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49    9                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   30                                                            
CONECT   82   31                                                            
CONECT   83   34                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
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
   -8.2634    2.7737    1.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7975    1.4021    1.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6419    0.4650    1.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4683    1.0749    1.1376 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110   -0.2405    0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2226   -0.8309    1.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -0.4391    1.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1800   -0.8944    0.6318 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2875   -2.3848    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2229    0.1467   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3560   -0.2907   -0.5182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8093   -1.4691   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8587    0.9569   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    0.6946   -0.1291 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7864    1.3748   -1.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4474   -0.7894   -0.5353 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.3841    2.4015   -0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    0.5053   -0.1665 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.0548   -0.6463    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    0.0557   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -1.9702    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4437   -2.1471    1.4083 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6324   -2.9223   -0.3572 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.5334    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8401   -1.5157   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5873   -1.1747    1.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8504   -1.0440    1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2151    3.3645    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6400    3.2585    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3287    2.7292    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9534   -0.8628    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3011   -1.9342    2.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6676   -0.4319    2.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6023    0.6303    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -1.0058    2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2552   -2.7741    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1339   -2.7757    1.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241   -2.8010   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.4605   -1.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.1410   -2.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8162   -0.2488   -2.6269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907   -1.5027   -1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6823    0.9513   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3689   -2.2274   -0.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5620   -1.1715   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -1.9702   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2335    1.8301   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9180    1.0611   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026    0.7946   -2.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    1.7180    1.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718    2.5386    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7099    1.1396    1.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    2.4573   -1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.9766   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    2.2013   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    1.0794   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7127    0.4303    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -1.0976   -1.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7098    0.7746   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713   -0.7806   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    1.2083    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.3200    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    1.7856    1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7553   -2.9789   -1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.3044   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -2.0122   -0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2071   -0.8493    2.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877   -2.2833    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0003   -0.4094    2.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -2.0447    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
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 12 13  1  0
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 14 15  1  0
 15 16  1  6
 15 17  1  0
 11 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  6
 23 32  1  0
 32 33  2  0
 32 34  1  0
 22 35  1  0
 35 36  1  6
 35 37  1  0
 37 38  1  0
 15  5  1  0
 35 18  1  0
 14  8  1  0
 38 10  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  6
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  1
 16 55  1  0
 16 56  1  0
 16 57  1  0
 17 58  1  0
 17 59  1  0
 17 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 22 68  1  1
 23 69  1  6
 24 70  1  0
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  1
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
 38 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R,5S)-2-[(2S,5R,7R,11R,14R,15R)-5-(Acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-5,6-dihydroxy-6-methylheptanoate	Generator
Fomitopinate b	Generator

Chemical Formula

C₃₂H₅₂O₆

Average Mass

532.7620 Da

Monoisotopic Mass

532.37639 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CCC3=C2CC[C@]2(C)[C@H](CC[C@@]32C)[C@@H](CC[C@H](O)C(C)(C)O)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C32H52O6/c1-19(33)38-26-15-16-30(6)22-14-18-31(7)21(20(27(35)36)9-12-25(34)29(4,5)37)13-17-32(31,8)23(22)10-11-24(30)28(26,2)3/h20-21,24-26,34,37H,9-18H2,1-8H3,(H,35,36)/t20-,21-,24+,25+,26-,30-,31-,32+/m1/s1

InChI Key

ZYJIVIYINCIQAB-VMLOCIKXSA-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 pinicola	NPAtlas	15679320
Fomitopsis pinicola (Pers.) Pat.	Fungi	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	5.45	ALOGPS
logP	4.94	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.68	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.74 m³·mol⁻¹	ChemAxon
Polarizability	62.04 Å³	ChemAxon
Number of Rings	4	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

NPA018926

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9412971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11237926

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa K, Inoue M, Matsumoto Y, Sakakibara C, Miyataka H, Matsumoto H, Arihara S: Lanostane triterpenoids and triterpene glycosides from the fruit body of Fomitopsis pinicola and their inhibitory activity against COX-1 and COX-2. J Nat Prod. 2005 Jan;68(1):69-73. doi: 10.1021/np040130b. [PubMed:15679320 ]

Showing NP-Card for Fomitopinic acid B (NP0005663)

MOL for NP0005663 (Fomitopinic acid B)

3D MOL for NP0005663 (Fomitopinic acid B)

3D SDF for NP0005663 (Fomitopinic acid B)

3D-SDF for NP0005663 (Fomitopinic acid B)

PDB for NP0005663 (Fomitopinic acid B)

3D PDB for NP0005663 (Fomitopinic acid B)

SMILES for NP0005663 (Fomitopinic acid B)

INCHI for NP0005663 (Fomitopinic acid B)

Structure for NP0005663 (Fomitopinic acid B)

3D Structure for NP0005663 (Fomitopinic acid B)