NP-MRD: Showing NP-Card for ansellone B (NP0041835)

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Record Information

Version

1.0

Created at

2021-06-20 23:39:02 UTC

Updated at

2021-06-30 00:16:35 UTC

NP-MRD ID

NP0041835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ansellone B

Provided By

JEOL Database JEOL Logo

Description

(1R,2R,4R,4aS,8aS)-4-(acetyloxy)-1-[(2Z)-3-(3-hydroxy-4-methylphenyl)but-2-enoyl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-yl acetate belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. ansellone B is found in Phorbas sp. It was first documented in 2012 (Wang, W., et al.). Based on a literature review very few articles have been published on (1R,2R,4R,4aS,8aS)-4-(acetyloxy)-1-[(2Z)-3-(3-hydroxy-4-methylphenyl)but-2-enoyl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101393D          

 75 77  0  0  0  0            999 V2000
   -1.3254    5.5812    2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    4.7452    2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    5.1961    2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    3.4245    2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.4890    2.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2585    2.4206    1.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8514    1.0553    0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5047    1.1996   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8452    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.2460    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1879    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -1.1546    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0700    0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2236   -0.4972   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    0.2896   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -1.9155   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.8048   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -4.2206   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.5075   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -3.1721   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -2.9044   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -1.9672   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -1.6683   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.3073   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.3741   -3.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.5803   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.2059    1.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6376    0.8370    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.1714    2.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6537   -1.0728    3.7492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8916   -0.3276    4.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5258    1.1237    4.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4517    1.6601    5.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    1.9956    4.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.1068    3.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0489    6.6391    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    5.3475    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    5.4012    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.8597    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    2.7179    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    3.1895    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.6400   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.2402   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.8451   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.7222    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.2191    3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.0508    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.9489    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -2.2134   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -4.9293   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -4.3588   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -4.4864   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -3.8984    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -3.4312    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839   -1.8439   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -2.3079   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506   -0.6273   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0941   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0663   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    1.7507    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    1.0811    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.1427    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.7532    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -1.7631    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.5936    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -2.0849    4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3334    5.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.8883    5.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    2.7141    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.0937    5.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    1.5820    6.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    1.8479    5.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.0635    4.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.7662    3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.5839    3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 13 48  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  6  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
  6  7  1  0  0  0  0
 35 75  1  1  0  0  0
 32 33  1  1  0  0  0
 27 29  1  0  0  0  0
 32 34  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  2  0  0  0  0
 27 35  1  0  0  0  0
  5  4  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
  7 13  1  0  0  0  0
 24 25  1  0  0  0  0
 27 13  1  0  0  0  0
  7  9  1  1  0  0  0
 13 14  1  0  0  0  0
  4  2  1  0  0  0  0
 35 32  1  0  0  0  0
  2  1  1  0  0  0  0
 14 16  1  0  0  0  0
  2  3  2  0  0  0  0
 35  5  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  2  0  0  0  0
 10 11  1  0  0  0  0
 19 17  1  0  0  0  0
 10 12  2  0  0  0  0
  5 39  1  1  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 16 49  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 26 59  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
M  END

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -1.3254    5.5812    2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    4.7452    2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    5.1961    2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    3.4245    2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.4890    2.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2585    2.4206    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    1.0553    0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5047    1.1996   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8452    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.2460    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1879    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -1.1546    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0700    0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2236   -0.4972   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    0.2896   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -1.9155   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.8048   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -4.2206   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.5075   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -3.1721   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -2.9044   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -1.9672   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -1.6683   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.3073   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.3741   -3.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.5803   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.2059    1.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6376    0.8370    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.1714    2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -1.0728    3.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.3276    4.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4517    1.6601    5.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    1.9956    4.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.1068    3.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0489    6.6391    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    5.3475    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    5.4012    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.8597    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    2.7179    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    3.1895    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.6400   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.2402   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.8451   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.7222    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4501   -1.0508    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.9489    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6162   -0.5936    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -2.0849    4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3334    5.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.8883    5.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    2.7141    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.0937    5.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    1.5820    6.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    1.8479    5.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.0635    4.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.7662    3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.5839    3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 13 48  1  1
  5  6  1  0
  7  8  1  0
 27 28  1  6
 14 15  2  0
 30 31  1  0
 17 18  1  0
 19 20  2  0
  6  7  1  0
 35 75  1  1
 32 33  1  1
 27 29  1  0
 32 34  1  0
 19 26  1  0
 20 21  1  0
 21 22  2  0
 22 24  1  0
 24 26  2  0
 27 35  1  0
  5  4  1  0
 29 30  1  0
 22 23  1  0
  7 13  1  0
 24 25  1  0
 27 13  1  0
  7  9  1  1
 13 14  1  0
  4  2  1  0
 35 32  1  0
  2  1  1  0
 14 16  1  0
  2  3  2  0
 35  5  1  0
  9 10  1  0
 16 17  2  0
 10 11  1  0
 19 17  1  0
 10 12  2  0
  5 39  1  1
  6 40  1  0
  6 41  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 31 68  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 34 72  1  0
 34 73  1  0
 34 74  1  0
 16 49  1  0
  8 42  1  0
  8 43  1  0
  8 44  1  0
 18 50  1  0
 18 51  1  0
 18 52  1  0
 20 53  1  0
 21 54  1  0
 26 59  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 25 58  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
M  END


  Mrv1652306212101393D          

 75 77  0  0  0  0            999 V2000
   -1.3254    5.5812    2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    4.7452    2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    5.1961    2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    3.4245    2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.4890    2.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2585    2.4206    1.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8514    1.0553    0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5047    1.1996   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8452    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.2460    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1879    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -1.1546    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0700    0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2236   -0.4972   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    0.2896   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -1.9155   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.8048   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -4.2206   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.5075   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -3.1721   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -2.9044   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -1.9672   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -1.6683   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.3073   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.3741   -3.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.5803   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.2059    1.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6376    0.8370    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.1714    2.4847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6537   -1.0728    3.7492 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8916   -0.3276    4.8353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5258    1.1237    4.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4517    1.6601    5.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    1.9956    4.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.1068    3.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0489    6.6391    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    5.3475    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    5.4012    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.8597    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    2.7179    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    3.1895    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.6400   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.2402   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.8451   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.7222    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.2191    3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.0508    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.9489    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -2.2134   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -4.9293   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -4.3588   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -4.4864   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -3.8984    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -3.4312    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839   -1.8439   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -2.3079   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506   -0.6273   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0941   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0663   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    1.7507    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    1.0811    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.1427    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.7532    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -1.7631    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.5936    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -2.0849    4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3334    5.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.8883    5.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    2.7141    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.0937    5.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    1.5820    6.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    1.8479    5.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.0635    4.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.7662    3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.5839    3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0  0  0  0
 13 48  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
 27 28  1  6  0  0  0
 14 15  2  0  0  0  0
 30 31  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
  6  7  1  0  0  0  0
 35 75  1  1  0  0  0
 32 33  1  1  0  0  0
 27 29  1  0  0  0  0
 32 34  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 24 26  2  0  0  0  0
 27 35  1  0  0  0  0
  5  4  1  0  0  0  0
 29 30  1  0  0  0  0
 22 23  1  0  0  0  0
  7 13  1  0  0  0  0
 24 25  1  0  0  0  0
 27 13  1  0  0  0  0
  7  9  1  1  0  0  0
 13 14  1  0  0  0  0
  4  2  1  0  0  0  0
 35 32  1  0  0  0  0
  2  1  1  0  0  0  0
 14 16  1  0  0  0  0
  2  3  2  0  0  0  0
 35  5  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  2  0  0  0  0
 10 11  1  0  0  0  0
 19 17  1  0  0  0  0
 10 12  2  0  0  0  0
  5 39  1  1  0  0  0
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 29 63  1  0  0  0  0
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 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
 34 73  1  0  0  0  0
 34 74  1  0  0  0  0
 16 49  1  0  0  0  0
  8 42  1  0  0  0  0
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 18 50  1  0  0  0  0
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 18 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 54  1  0  0  0  0
 26 59  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 25 58  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C([H])=C1C([H])([H])[H])C(=C(\[H])C(=O)[C@@]1([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H40O6/c1-17-10-11-21(15-22(17)32)18(2)14-23(33)25-28(7)13-9-12-27(5,6)26(28)24(34-19(3)30)16-29(25,8)35-20(4)31/h10-11,14-15,24-26,32H,9,12-13,16H2,1-8H3/b18-14-/t24-,25-,26+,28-,29-/m1/s1

> <INCHI_KEY>
TYAYKSZLMAAMIP-SBNVMHQRSA-N

> <FORMULA>
C29H40O6

> <MOLECULAR_WEIGHT>
484.633

> <EXACT_MASS>
484.282489008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
53.35735997567734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,4aS,8aS)-4-(acetyloxy)-1-[(2Z)-3-(3-hydroxy-4-methylphenyl)but-2-enoyl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-yl acetate

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.525485248333333

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.766554986678024

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.727589916518085

> <JCHEM_PKA_STRONGEST_BASIC>
-4.844978078435328

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
135.11870000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,4aS,8aS)-4-(acetyloxy)-1-[(2Z)-3-(3-hydroxy-4-methylphenyl)but-2-enoyl]-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 77  0  0  0  0  0  0  0  0999 V2000
   -1.3254    5.5812    2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    4.7452    2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    5.1961    2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    3.4245    2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.4890    2.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2585    2.4206    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    1.0553    0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5047    1.1996   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8452    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.2460    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1879    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -1.1546    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0700    0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2236   -0.4972   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    0.2896   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4847   -2.8048   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -4.2206   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.5075   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -3.1721   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -2.9044   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -1.9672   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -1.6683   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.3073   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.3741   -3.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.5803   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.2059    1.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6376    0.8370    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.1714    2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -1.0728    3.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.3276    4.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    1.1237    4.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4517    1.6601    5.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    1.9956    4.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.1068    3.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0489    6.6391    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    5.3475    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    5.4012    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.8597    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    2.7179    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    3.1895    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.6400   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.2402   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.8451   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.7222    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.2191    3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.0508    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.9489    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -2.2134   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -4.9293   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -4.3588   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -4.4864   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -3.8984    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -3.4312    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839   -1.8439   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -2.3079   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506   -0.6273   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0941   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0663   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    1.7507    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    1.0811    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.1427    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.7532    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -1.7631    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.5936    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -2.0849    4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3334    5.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.8883    5.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    2.7141    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.0937    5.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    1.5820    6.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    1.8479    5.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.0635    4.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.7662    3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.5839    3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 13 48  1  1
  5  6  1  0
  7  8  1  0
 27 28  1  6
 14 15  2  0
 30 31  1  0
 17 18  1  0
 19 20  2  0
  6  7  1  0
 35 75  1  1
 32 33  1  1
 27 29  1  0
 32 34  1  0
 19 26  1  0
 20 21  1  0
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 22 24  1  0
 24 26  2  0
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  5  4  1  0
 29 30  1  0
 22 23  1  0
  7 13  1  0
 24 25  1  0
 27 13  1  0
  7  9  1  1
 13 14  1  0
  4  2  1  0
 35 32  1  0
  2  1  1  0
 14 16  1  0
  2  3  2  0
 35  5  1  0
  9 10  1  0
 16 17  2  0
 10 11  1  0
 19 17  1  0
 10 12  2  0
  5 39  1  1
  6 40  1  0
  6 41  1  0
 29 63  1  0
 29 64  1  0
 30 65  1  0
 30 66  1  0
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 28 60  1  0
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 34 73  1  0
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  1 36  1  0
  1 37  1  0
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 11 45  1  0
 11 46  1  0
 11 47  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.325   5.581   2.448  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.084   4.745   2.505  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.050   5.196   2.579  0.00  0.00           O+0
HETATM    4  O   UNK     0      -0.413   3.425   2.466  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.681   2.489   2.487  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.258   2.421   1.060  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.851   1.055   0.685  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.505   1.200  -0.707  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.935   0.845   1.655  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.743  -0.246   1.572  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.785  -0.188   2.648  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.638  -1.155   0.761  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.764  -0.070   0.820  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.224  -0.497  -0.547  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.318   0.290  -1.320  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.461  -1.916  -0.946  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.485  -2.805  -1.303  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.115  -4.221  -1.661  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.930  -2.507  -1.335  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.806  -3.172  -0.467  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.178  -2.904  -0.493  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.702  -1.967  -1.390  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.173  -1.668  -1.409  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.824  -1.307  -2.253  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.327  -0.374  -3.117  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.456  -1.580  -2.241  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.387   0.206   1.895  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.638   0.837   1.237  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.812  -1.171   2.485  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.654  -1.073   3.749  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.892  -0.328   4.835  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.526   1.124   4.433  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.452   1.660   5.513  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.793   1.996   4.546  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.217   1.107   3.034  0.00  0.00           C+0
HETATM   36  H   UNK     0      -1.049   6.639   2.420  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.888   5.348   1.540  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.935   5.401   3.336  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.460   2.860   3.166  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.504   2.718   0.322  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.041   3.189   0.991  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.821   1.640  -1.440  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.849   0.240  -1.105  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.390   1.845  -0.652  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.380   0.722   2.539  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.305  -0.219   3.629  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.450  -1.051   2.555  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.296  -0.949   1.201  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.505  -2.213  -0.889  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.502  -4.929  -0.921  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.971  -4.359  -1.710  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.520  -4.486  -2.644  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.427  -3.898   0.249  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.834  -3.431   0.196  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.584  -1.844  -2.409  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.721  -2.308  -0.710  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.351  -0.627  -1.121  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.578   0.094  -3.522  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.789  -1.066  -2.929  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.413   1.751   0.684  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.416   1.081   1.956  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.110   0.143   0.534  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.361  -1.753   1.737  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.080  -1.763   2.731  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.616  -0.594   3.545  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.882  -2.085   4.104  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.485  -0.333   5.759  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.025  -0.888   5.064  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.698   2.714   5.347  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.390   1.094   5.521  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.014   1.582   6.515  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.273   1.848   5.522  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.568   3.063   4.492  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.550   1.766   3.799  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.154   0.584   3.284  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    6    4   35   39                                             
CONECT    6    5    7   40   41                                             
CONECT    7    8    6   13    9                                             
CONECT    8    7   42   43   44                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10   45   46   47                                             
CONECT   12   10                                                            
CONECT   13   48    7   27   14                                             
CONECT   14   15   13   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   49                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17   50   51   52                                             
CONECT   19   20   26   17                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   54                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   55   56   57                                             
CONECT   24   22   26   25                                                  
CONECT   25   24   58                                                       
CONECT   26   19   24   59                                                  
CONECT   27   28   29   35   13                                             
CONECT   28   27   60   61   62                                             
CONECT   29   27   30   63   64                                             
CONECT   30   31   29   65   66                                             
CONECT   31   32   30   67   68                                             
CONECT   32   31   33   34   35                                             
CONECT   33   32   69   70   71                                             
CONECT   34   32   72   73   74                                             
CONECT   35   75   27   32    5                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    5                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   13                                                            
CONECT   49   16                                                            
CONECT   50   18                                                            
CONECT   51   18                                                            
CONECT   52   18                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
CONECT   65   30                                                            
CONECT   66   30                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   35                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  154    0
END

RDKit          3D

75 77  0  0  0  0  0  0  0  0999 V2000
   -1.3254    5.5812    2.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    4.7452    2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    5.1961    2.5786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    3.4245    2.4655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6811    2.4890    2.4871 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2585    2.4206    1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    1.0553    0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5047    1.1996   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    0.8452    1.6547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.2460    1.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -0.1879    2.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -1.1546    0.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643   -0.0700    0.8197 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2236   -0.4972   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179    0.2896   -1.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -1.9155   -0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -2.8048   -1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1153   -4.2206   -1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -2.5075   -1.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057   -3.1721   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781   -2.9044   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7023   -1.9672   -1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1725   -1.6683   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8241   -1.3073   -2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3272   -0.3741   -3.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.5803   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871    0.2059    1.8945 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6376    0.8370    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8119   -1.1714    2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6537   -1.0728    3.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.3276    4.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258    1.1237    4.4332 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4517    1.6601    5.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    1.9956    4.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    1.1068    3.0342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0489    6.6391    2.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    5.3475    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    5.4012    3.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603    2.8597    3.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041    2.7179    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    3.1895    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213    1.6400   -1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485    0.2402   -1.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896    1.8451   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3799    0.7222    2.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.2191    3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4501   -1.0508    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2959   -0.9489    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5051   -2.2134   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -4.9293   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9705   -4.3588   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202   -4.4864   -2.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274   -3.8984    0.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338   -3.4312    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5839   -1.8439   -2.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -2.3079   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3506   -0.6273   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    0.0941   -3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.0663   -2.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    1.7507    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4156    1.0811    1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103    0.1427    0.5336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -1.7532    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799   -1.7631    2.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -0.5936    3.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -2.0849    4.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -0.3334    5.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -0.8883    5.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    2.7141    5.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    1.0937    5.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    1.5820    6.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2727    1.8479    5.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683    3.0635    4.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5495    1.7662    3.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.5839    3.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  1  0
 13 48  1  1
  5  6  1  0
  7  8  1  0
 27 28  1  6
 14 15  2  0
 30 31  1  0
 17 18  1  0
 19 20  2  0
  6  7  1  0
 35 75  1  1
 32 33  1  1
 27 29  1  0
 32 34  1  0
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  5  4  1  0
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  7 13  1  0
 24 25  1  0
 27 13  1  0
  7  9  1  1
 13 14  1  0
  4  2  1  0
 35 32  1  0
  2  1  1  0
 14 16  1  0
  2  3  2  0
 35  5  1  0
  9 10  1  0
 16 17  2  0
 10 11  1  0
 19 17  1  0
 10 12  2  0
  5 39  1  1
  6 40  1  0
  6 41  1  0
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 31 67  1  0
 31 68  1  0
 28 60  1  0
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 33 69  1  0
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 34 72  1  0
 34 73  1  0
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  8 42  1  0
  8 43  1  0
  8 44  1  0
 18 50  1  0
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 20 53  1  0
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 26 59  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
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  1 36  1  0
  1 37  1  0
  1 38  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,4R,4AS,8as)-4-(acetyloxy)-1-[(2Z)-3-(3-hydroxy-4-methylphenyl)but-2-enoyl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-yl acetic acid	Generator

Chemical Formula

C₂₉H₄₀O₆

Average Mass

484.6330 Da

Monoisotopic Mass

484.28249 Da

IUPAC Name

(1R,2R,4R,4aS,8aS)-4-(acetyloxy)-1-[(2Z)-3-(3-hydroxy-4-methylphenyl)but-2-enoyl]-2,5,5,8a-tetramethyl-decahydronaphthalen-2-yl acetate

Traditional Name

(1R,2R,4R,4aS,8aS)-4-(acetyloxy)-1-[(2Z)-3-(3-hydroxy-4-methylphenyl)but-2-enoyl]-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C([H])C([H])=C1C([H])([H])[H])C(=C(\[H])C(=O)[C@@]1([H])[C@@](OC(=O)C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])([H])[H]

InChI Identifier

InChI=1S/C29H40O6/c1-17-10-11-21(15-22(17)32)18(2)14-23(33)25-28(7)13-9-12-27(5,6)26(28)24(34-19(3)30)16-29(25,8)35-20(4)31/h10-11,14-15,24-26,32H,9,12-13,16H2,1-8H3/b18-14-/t24-,25-,26+,28-,29-/m1/s1

InChI Key

TYAYKSZLMAAMIP-SBNVMHQRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phorbas sp.	JEOL database	Wang, W., et al, Org. Lett. 14, 4486 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Labdane diterpenoid
Hydroxycinnamic acid or derivatives
Phenylpropene
Styrene
O-cresol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	5.6	ALOGPS
logP	5.53	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.12 m³·mol⁻¹	ChemAxon
Polarizability	53.36 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29215121

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

66575693

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, W., et al. (2012). Wang, W., et al, Org. Lett. 14, 4486 (2012). Org. Lett..

Showing NP-Card for ansellone B (NP0041835)

MOL for NP0041835 (ansellone B)

3D MOL for NP0041835 (ansellone B)

3D SDF for NP0041835 (ansellone B)

3D-SDF for NP0041835 (ansellone B)

PDB for NP0041835 (ansellone B)

3D PDB for NP0041835 (ansellone B)

SMILES for NP0041835 (ansellone B)

INCHI for NP0041835 (ansellone B)

Structure for NP0041835 (ansellone B)

3D Structure for NP0041835 (ansellone B)