NP-MRD: Showing NP-Card for Tyromycic acid F (NP0005000)

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Record Information

Version

2.0

Created at

2020-12-09 02:22:24 UTC

Updated at

2021-07-15 16:50:46 UTC

NP-MRD ID

NP0005000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tyromycic acid F

Provided By

NPAtlas

Description

(2Z,6R)-6-[(4aR,6bR,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1H,2H,3H,4H,4aH,5H,6bH,7H,8H,9H,10H,10aH,11bH-cyclohexa[a]fluoren-9-yl]-2-methylhept-2-enoic acid belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Tyromycic acid F is found in Tyromyces fissilis. Based on a literature review very few articles have been published on (2Z,6R)-6-[(4aR,6bR,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1H,2H,3H,4H,4aH,5H,6bH,7H,8H,9H,10H,10aH,11bH-cyclohexa[a]fluoren-9-yl]-2-methylhept-2-enoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242118163D          

 75 78  0  0  0  0            999 V2000
    0.9941    2.1602   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    1.2249   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.9019   -2.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3731    1.5914   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.7679   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.5122   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -1.3830    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.9680    1.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6676   -0.3383    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9373   -0.3912    1.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3396   -1.8737    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    0.0991    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.2712    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    0.4833    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    0.7047   -0.6825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3875    1.5699   -0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2893    0.9814    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8959    1.9991    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.5637   -1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4505   -0.9603   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.4530   -1.7748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9465   -0.8076   -2.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2741    0.5097   -1.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3382    0.4494   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5063   -0.3049   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.1913    0.6669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8987   -0.2510    1.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1063   -1.0169    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.5193    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.4912    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.8546    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    1.1332    1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.9039    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.4833    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    2.6631   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    1.1632   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.6069   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.3265    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.8801    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.2658    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -1.0255   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266   -1.9954    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -2.4651    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -2.2974    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.1993    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.0434    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.6008    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.1715   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    1.3161   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    1.5941   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    2.6002   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.7417    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.9475    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    2.2664    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.0952   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -1.1289   -3.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.8290   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.9933   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.2975   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.7348   -3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.5887   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.1357   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.4738   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.3319   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.3501   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    0.2422   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.2981    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.2613    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.8524    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7176    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -2.0770    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -1.6281    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -2.4592    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914   -1.0738    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    2.6565    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23  2  1  0  0  0  0
 19  3  1  0  0  0  0
 17  5  1  0  0  0  0
 17  9  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  6  0  0  0
  4 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  6  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  6  0  0  0
 24 63  1  1  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.9941    2.1602   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    1.2249   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.9019   -2.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3731    1.5914   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.7679   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.5122   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -1.3830    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.9680    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -0.3383    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9373   -0.3912    1.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3396   -1.8737    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    0.0991    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.2712    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    0.4833    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    0.7047   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    1.5699   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.9814    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8959    1.9991    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.5637   -1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4505   -0.9603   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.4530   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -0.8076   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    0.5097   -1.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3382    0.4494   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5063   -0.3049   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.1913    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.2510    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -1.0169    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.5193    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.4912    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.8546    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    1.1332    1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.9039    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.4833    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    2.6631   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    1.1632   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.6069   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.3265    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.8801    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.2658    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -1.0255   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266   -1.9954    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -2.4651    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -2.2974    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.1993    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.0434    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.6008    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.1715   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    1.3161   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    1.5941   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    2.6002   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.7417    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.9475    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    2.2664    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.0952   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -1.1289   -3.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.8290   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.9933   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.2975   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.7348   -3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.5887   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.1357   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.4738   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.3319   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.3501   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    0.2422   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.2981    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.2613    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.8524    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7176    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -2.0770    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -1.6281    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -2.4592    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914   -1.0738    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    2.6565    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
  6 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 23  2  1  0
 19  3  1  0
 17  5  1  0
 17  9  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  6
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  6
 24 63  1  1
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 33 75  1  0
M  END

  Mrv1652306242118163D          

 75 78  0  0  0  0            999 V2000
    0.9941    2.1602   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    1.2249   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.9019   -2.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3731    1.5914   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.7679   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.5122   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -1.3830    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.9680    1.4639 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6676   -0.3383    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9373   -0.3912    1.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3396   -1.8737    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    0.0991    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.2712    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    0.4833    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    0.7047   -0.6825 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3875    1.5699   -0.6614 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2893    0.9814    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8959    1.9991    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.5637   -1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4505   -0.9603   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.4530   -1.7748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9465   -0.8076   -2.2438 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2741    0.5097   -1.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3382    0.4494   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5063   -0.3049   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.1913    0.6669 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8987   -0.2510    1.7909 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1063   -1.0169    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.5193    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.4912    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.8546    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    1.1332    1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.9039    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.4833    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    2.6631   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    1.1632   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.6069   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.3265    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.8801    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.2658    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -1.0255   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266   -1.9954    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -2.4651    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -2.2974    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.1993    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.0434    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.6008    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.1715   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    1.3161   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    1.5941   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    2.6002   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.7417    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.9475    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    2.2664    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.0952   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -1.1289   -3.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.8290   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.9933   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.2975   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.7348   -3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.5887   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.1357   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.4738   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.3319   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.3501   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    0.2422   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.2981    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.2613    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.8524    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7176    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -2.0770    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -1.6281    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -2.4592    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914   -1.0738    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    2.6565    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 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
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 23  2  1  0  0  0  0
 19  3  1  0  0  0  0
 17  5  1  0  0  0  0
 17  9  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  3 36  1  6  0  0  0
  4 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 41  1  6  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 62  1  6  0  0  0
 24 63  1  1  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 33 75  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(\[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C(=C([H])[H])[C@]2([H])C([H])=C3C(=C([H])C([H])([H])[C@]4([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C4(C([H])([H])[H])C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])C1([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10-11,17-18,21,23,25H,3,8-9,12-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,25+,29+,30-/m1/s1

> <INCHI_KEY>
YIZFTMPJTQVPGK-KNVDJFKXSA-N

> <FORMULA>
C30H42O3

> <MOLECULAR_WEIGHT>
450.663

> <EXACT_MASS>
450.313395212

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.95139828900386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,6R)-2-methyl-6-[(2S,7R,11R,14R,16S)-2,6,6,11-tetramethyl-15-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),9-dien-14-yl]hept-2-enoic acid

> <ALOGPS_LOGP>
7.05

> <JCHEM_LOGP>
6.739297334333333

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.634922275391773

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.938206079802003

> <JCHEM_PKA_STRONGEST_BASIC>
-7.471493605280289

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
136.4072

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,6R)-2-methyl-6-[(2S,7R,11R,14R,16S)-2,6,6,11-tetramethyl-15-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),9-dien-14-yl]hept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.9941    2.1602   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    1.2249   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.9019   -2.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3731    1.5914   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.7679   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.5122   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -1.3830    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.9680    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -0.3383    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9373   -0.3912    1.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3396   -1.8737    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    0.0991    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.2712    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    0.4833    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    0.7047   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    1.5699   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.9814    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8959    1.9991    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.5637   -1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4505   -0.9603   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.4530   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -0.8076   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    0.5097   -1.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3382    0.4494   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5063   -0.3049   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.1913    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.2510    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -1.0169    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.5193    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.4912    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.8546    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    1.1332    1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.9039    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.4833    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    2.6631   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    1.1632   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.6069   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.3265    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.8801    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.2658    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -1.0255   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266   -1.9954    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -2.4651    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -2.2974    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.1993    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.0434    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.6008    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.1715   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    1.3161   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    1.5941   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    2.6002   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.7417    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.9475    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    2.2664    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.0952   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -1.1289   -3.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.8290   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.9933   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.2975   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.7348   -3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.5887   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.1357   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.4738   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.3319   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.3501   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    0.2422   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.2981    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.2613    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.8524    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7176    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -2.0770    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -1.6281    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -2.4592    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914   -1.0738    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    2.6565    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
 10 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  1
  6 19  1  0
 19 20  1  6
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 31 33  1  0
 23  2  1  0
 19  3  1  0
 17  5  1  0
 17  9  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  6
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
 18 52  1  0
 18 53  1  0
 18 54  1  0
 20 55  1  0
 20 56  1  0
 20 57  1  0
 21 58  1  0
 21 59  1  0
 22 60  1  0
 22 61  1  0
 23 62  1  6
 24 63  1  1
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 33 75  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       0.994   2.160  -0.324  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.050   1.225  -1.274  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.194   0.902  -2.005  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.373   1.591  -1.443  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.023   0.768  -0.655  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.341  -0.512  -0.631  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.536  -1.383   0.377  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.486  -0.968   1.464  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.668  -0.338   0.722  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.937  -0.391   1.500  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.340  -1.874   1.571  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.851   0.099   2.904  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.992   0.271   0.697  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.123   0.483   1.093  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.645   0.705  -0.683  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.388   1.570  -0.661  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.289   0.981   0.163  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.896   1.999   1.209  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.502  -0.564  -1.863  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.450  -0.960  -2.983  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.680  -1.453  -1.775  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.946  -0.808  -2.244  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.274   0.510  -1.656  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.338   0.449  -0.584  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.506  -0.305  -1.228  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.877  -0.191   0.667  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.899  -0.251   1.791  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.106  -1.017   1.487  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.312  -0.519   1.461  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.415  -1.491   1.126  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.684   0.855   1.705  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.939   1.133   1.634  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.853   1.904   2.003  0.00  0.00           O+0
HETATM   34  H   UNK     0       1.835   2.483   0.276  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.059   2.663  -0.100  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.050   1.163  -3.089  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.645   2.607  -1.653  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.018  -2.326   0.377  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.904  -1.880   1.959  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.024  -0.266   2.171  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.830  -1.026  -0.162  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.427  -1.995   1.522  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.817  -2.465   0.789  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.994  -2.297   2.544  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.828   0.199   3.306  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.449   1.043   2.979  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.375  -0.601   3.621  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.485  -0.172  -1.369  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.440   1.316  -1.127  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.024   1.594  -1.727  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.670   2.600  -0.363  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.934   1.742   1.701  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.672   2.947   0.633  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.690   2.266   1.907  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.137  -0.095  -3.120  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.910  -1.129  -3.934  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.078  -1.829  -2.693  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.764  -1.993  -0.805  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.495  -2.297  -2.512  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.869  -0.735  -3.371  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.752  -1.589  -2.101  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.744   1.136  -2.475  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.690   1.474  -0.398  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.488  -1.332  -0.893  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.340  -0.350  -2.345  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.460   0.242  -1.131  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.979   0.298   1.088  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.570  -1.261   0.524  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.407  -0.852   2.655  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.071   0.718   2.249  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.975  -2.077   1.280  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.361  -1.628   0.022  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.184  -2.459   1.656  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.391  -1.074   1.417  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.127   2.656   2.628  0.00  0.00           H+0
CONECT    1    2   34   35                                                  
CONECT    2    1    3   23                                                  
CONECT    3    2    4   19   36                                             
CONECT    4    3    5   37                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7   19                                                  
CONECT    7    6    8   38                                                  
CONECT    8    7    9   39   40                                             
CONECT    9    8   10   17   41                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   42   43   44                                             
CONECT   12   10   45   46   47                                             
CONECT   13   10   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   48   49                                             
CONECT   16   15   17   50   51                                             
CONECT   17   16   18    5    9                                             
CONECT   18   17   52   53   54                                             
CONECT   19    6   20   21    3                                             
CONECT   20   19   55   56   57                                             
CONECT   21   19   22   58   59                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   24    2   62                                             
CONECT   24   23   25   26   63                                             
CONECT   25   24   64   65   66                                             
CONECT   26   24   27   67   68                                             
CONECT   27   26   28   69   70                                             
CONECT   28   27   29   71                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   72   73   74                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   75                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    7                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    9                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   12                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   18                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   30                                                            
CONECT   73   30                                                            
CONECT   74   30                                                            
CONECT   75   33                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  156    0
END

RDKit          3D

75 78  0  0  0  0  0  0  0  0999 V2000
    0.9941    2.1602   -0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0498    1.2249   -1.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.9019   -2.0047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3731    1.5914   -1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0235    0.7679   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.5122   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5355   -1.3830    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4864   -0.9680    1.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -0.3383    0.7221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9373   -0.3912    1.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3396   -1.8737    1.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8514    0.0991    2.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9918    0.2712    0.6968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1228    0.4833    1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6450    0.7047   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3875    1.5699   -0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893    0.9814    0.1628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8959    1.9991    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -0.5637   -1.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4505   -0.9603   -2.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796   -1.4530   -1.7748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -0.8076   -2.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    0.5097   -1.6559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3382    0.4494   -0.5839 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5063   -0.3049   -1.2278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768   -0.1913    0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -0.2510    1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1063   -1.0169    1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -0.5193    1.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -1.4912    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    0.8546    1.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9395    1.1332    1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.9039    2.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8350    2.4833    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0593    2.6631   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0496    1.1632   -3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.6069   -1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.3265    0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -1.8801    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -0.2658    2.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8296   -1.0255   -0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4266   -1.9954    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -2.4651    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935   -2.2974    2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8282    0.1993    3.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494    1.0434    2.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3752   -0.6008    3.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.1715   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4397    1.3161   -1.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0243    1.5941   -1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    2.6002   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.7417    1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    2.9475    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6904    2.2664    1.9068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369   -0.0952   -3.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098   -1.1289   -3.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -1.8290   -2.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637   -1.9933   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950   -2.2975   -2.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8686   -0.7348   -3.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.5887   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    1.1357   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896    1.4738   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.3319   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   -0.3501   -2.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    0.2422   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    0.2981    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.2613    0.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071   -0.8524    2.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0712    0.7176    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9754   -2.0770    1.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3606   -1.6281    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1836   -2.4592    1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3914   -1.0738    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1270    2.6565    2.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  1
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 10 13  1  0
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 15 16  1  0
 16 17  1  0
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  6 19  1  0
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 31 32  2  0
 31 33  1  0
 23  2  1  0
 19  3  1  0
 17  5  1  0
 17  9  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  6
  4 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
  9 41  1  6
 11 42  1  0
 11 43  1  0
 11 44  1  0
 12 45  1  0
 12 46  1  0
 12 47  1  0
 15 48  1  0
 15 49  1  0
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 33 75  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2Z,6R)-6-[(4AR,6BR,9R,10as,11BS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1H,2H,3H,4H,4ah,5H,6BH,7H,8H,9H,10H,10ah,11BH-cyclohexa[a]fluoren-9-yl]-2-methylhept-2-enoate	Generator
Tyromycate F	Generator

Chemical Formula

C₃₀H₄₂O₃

Average Mass

450.6630 Da

Monoisotopic Mass

450.31340 Da

IUPAC Name

(2Z,6R)-2-methyl-6-[(2S,7R,11R,14R,16S)-2,6,6,11-tetramethyl-15-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),9-dien-14-yl]hept-2-enoic acid

Traditional Name

(2Z,6R)-2-methyl-6-[(2S,7R,11R,14R,16S)-2,6,6,11-tetramethyl-15-methylidene-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(17),9-dien-14-yl]hept-2-enoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC\C=C(\C)C(O)=O)[C@H]1CC[C@]2(C)[C@@H](C=C3C2=CC[C@H]2C(C)(C)C(=O)CC[C@]32C)C1=C

InChI Identifier

InChI=1S/C30H42O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10-11,17-18,21,23,25H,3,8-9,12-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,23+,25+,29+,30-/m1/s1

InChI Key

YIZFTMPJTQVPGK-KNVDJFKXSA-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
Tyromyces fissilis	NPAtlas	14646328

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Bisabolane sesquiterpenoid
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acid
Fatty acyl
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	7.05	ALOGPS
logP	6.74	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.94	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	136.41 m³·mol⁻¹	ChemAxon
Polarizability	52.95 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	No	ChemAxon

External Links

NPAtlas ID

NPA019778

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9341950

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11166854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tyromycic acid F (NP0005000)

MOL for NP0005000 (Tyromycic acid F)

3D MOL for NP0005000 (Tyromycic acid F)

3D SDF for NP0005000 (Tyromycic acid F)

3D-SDF for NP0005000 (Tyromycic acid F)

PDB for NP0005000 (Tyromycic acid F)

3D PDB for NP0005000 (Tyromycic acid F)

SMILES for NP0005000 (Tyromycic acid F)

INCHI for NP0005000 (Tyromycic acid F)

Structure for NP0005000 (Tyromycic acid F)

3D Structure for NP0005000 (Tyromycic acid F)