NP-MRD: Showing NP-Card for Fomitellic acid A (NP0023631)

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Record Information

Version

2.0

Created at

2021-01-06 08:41:56 UTC

Updated at

2021-07-15 17:42:16 UTC

NP-MRD ID

NP0023631

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Fomitellic acid A

Provided By

NPAtlas

Description

Fomitellic acid A is found in Fomitella and Vanderbylia fraxinea. Based on a literature review very few articles have been published on (2S,3R,5S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-(6-methylhept-5-en-2-yl)-9-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-ene-6-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652307042108193D          

 82 85  0  0  0  0            999 V2000
    7.6435    0.5002    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    1.0174   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    2.2772   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    0.3916   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.8516   -1.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9202   -0.8172   -0.6309 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5922    0.1158    0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8933    1.5514    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.2034    1.1558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0429    0.7644    2.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6599    1.3704    1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0197    0.1602    1.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2215   -0.8458    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.3685    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.6622   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.8359   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9693    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.6732   -0.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0665   -0.2692    0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9569    0.5731   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -0.6559   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9446   -0.3649   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -2.0170   -0.5339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1962   -2.9319   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -1.9995   -0.7222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8743   -1.0035    0.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2240   -1.0667   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    0.3563   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7079    0.8746   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.2790    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    2.2677    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693    1.0233    2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.3339    0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151    1.7363   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9234    1.6316    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.5868    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    0.2017    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.2666    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751   -0.3707    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    3.0973   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    2.1311   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    2.5521   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    0.8359   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -1.2353   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545   -1.6537   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.6780   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.8498   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.2004    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.2706    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.9189    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    1.7621   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.2234    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.2313    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    1.4991    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.6436    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.2013    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.3439    3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -1.6919    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.1986    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.1685   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -3.5821    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -2.4289    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.8912   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    0.0077   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    1.3890   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.0933   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.0621   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.6405   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.6675   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -2.4349    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -3.8564   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -1.8446   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -3.0065   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -1.2324    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676   -0.5647    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    1.4272   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5542    1.6204   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.0615   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    1.7704    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.0502    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    2.0626   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    2.4387    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 19  9  1  0  0  0  0
 33 21  1  0  0  0  0
 19 12  1  0  0  0  0
 35 14  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  1  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  1  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 16 60  1  6  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  1  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  1  0  0  0
 27 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  1  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
M  END

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    7.6435    0.5002    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    1.0174   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    2.2772   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    0.3916   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.8516   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -0.8172   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    0.1158    0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8933    1.5514    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.2034    1.1558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0429    0.7644    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.3704    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.1602    1.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2215   -0.8458    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.3685    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.6622   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.8359   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9693    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.6732   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.2692    0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9569    0.5731   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -0.6559   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9446   -0.3649   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -2.0170   -0.5339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1962   -2.9319   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -1.9995   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8743   -1.0035    0.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2240   -1.0667   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    0.3563   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7079    0.8746   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.2790    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    2.2677    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693    1.0233    2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.3339    0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151    1.7363   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.6316    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.5868    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    0.2017    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.2666    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751   -0.3707    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    3.0973   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    2.1311   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    2.5521   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    0.8359   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -1.2353   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545   -1.6537   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.6780   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.8498   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.2004    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.2706    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.9189    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    1.7621   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.2234    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.2313    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    1.4991    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.6436    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.2013    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.3439    3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -1.6919    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.1986    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.1685   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -3.5821    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -2.4289    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.8912   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    0.0077   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    1.3890   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.0933   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.0621   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.6405   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.6675   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -2.4349    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -3.8564   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -1.8446   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -3.0065   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -1.2324    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676   -0.5647    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    1.4272   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5542    1.6204   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.0615   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    1.7704    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.0502    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    2.0626   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    2.4387    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  1
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 19  9  1  0
 33 21  1  0
 19 12  1  0
 35 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  1
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 16 60  1  6
 17 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  1
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  1
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
M  END

  Mrv1652307042108193D          

 82 85  0  0  0  0            999 V2000
    7.6435    0.5002    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    1.0174   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    2.2772   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    0.3916   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.8516   -1.0206 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9202   -0.8172   -0.6309 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5922    0.1158    0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8933    1.5514    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.2034    1.1558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0429    0.7644    2.2839 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6599    1.3704    1.9635 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0197    0.1602    1.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2215   -0.8458    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.3685    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.6622   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.8359   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9693    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.6732   -0.0494 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0665   -0.2692    0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9569    0.5731   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -0.6559   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9446   -0.3649   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -2.0170   -0.5339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1962   -2.9319   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1549   -1.9995   -0.7222 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8743   -1.0035    0.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2240   -1.0667   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    0.3563   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7079    0.8746   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.2790    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    2.2677    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693    1.0233    2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.3339    0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151    1.7363   -0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9234    1.6316    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.5868    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    0.2017    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.2666    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751   -0.3707    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    3.0973   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    2.1311   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    2.5521   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    0.8359   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -1.2353   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545   -1.6537   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.6780   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.8498   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.2004    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.2706    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.9189    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    1.7621   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.2234    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.2313    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    1.4991    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.6436    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.2013    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.3439    3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -1.6919    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.1986    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.1685   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -3.5821    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -2.4289    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.8912   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    0.0077   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    1.3890   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.0933   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.0621   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.6405   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.6675   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -2.4349    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -3.8564   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -1.8446   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -3.0065   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -1.2324    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676   -0.5647    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    1.4272   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5542    1.6204   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.0615   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    1.7704    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.0502    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    2.0626   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    2.4387    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  3  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 19  9  1  0  0  0  0
 33 21  1  0  0  0  0
 19 12  1  0  0  0  0
 35 14  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7 48  1  1  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  9 52  1  1  0  0  0
 10 53  1  0  0  0  0
 10 54  1  0  0  0  0
 11 55  1  0  0  0  0
 11 56  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 13 59  1  0  0  0  0
 16 60  1  6  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 20 64  1  0  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 22 67  1  0  0  0  0
 22 68  1  0  0  0  0
 22 69  1  0  0  0  0
 23 70  1  1  0  0  0
 24 71  1  0  0  0  0
 25 72  1  0  0  0  0
 25 73  1  0  0  0  0
 26 74  1  1  0  0  0
 27 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 29 78  1  0  0  0  0
 32 79  1  0  0  0  0
 33 80  1  1  0  0  0
 34 81  1  0  0  0  0
 34 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]1(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@@]2(C3=C(C(=O)C([H])([H])[C@@]12[H])[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-16(2)9-8-10-17(3)18-11-12-27(4)24-19(31)13-21-29(6,25(24)20(32)15-28(18,27)5)22(33)14-23(34)30(21,7)26(35)36/h9,17-18,20-23,32-34H,8,10-15H2,1-7H3,(H,35,36)/t17-,18-,20-,21-,22-,23+,27+,28-,29-,30+/m1/s1

> <INCHI_KEY>
KDPKGPAHQJHMQT-DAEAPZEHSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
56.99473900216717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.6966656186666658

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.085409633268863

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.264969097034202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.996943106469325

> <JCHEM_POLAR_SURFACE_AREA>
115.06

> <JCHEM_REFRACTIVITY>
139.94250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 82 85  0  0  0  0  0  0  0  0999 V2000
    7.6435    0.5002    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    1.0174   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    2.2772   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    0.3916   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.8516   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -0.8172   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    0.1158    0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8933    1.5514    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.2034    1.1558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0429    0.7644    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.3704    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.1602    1.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2215   -0.8458    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.3685    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.6622   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.8359   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1962   -2.9319   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8743   -1.0035    0.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2240   -1.0667   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    0.3563   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7079    0.8746   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.2790    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    2.2677    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693    1.0233    2.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419    0.3339    0.0745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2151    1.7363   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.6316    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.5868    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8508    0.2017    0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2597    1.2666    0.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2751   -0.3707    0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7375    3.0973   -1.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6310    2.1311   -2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    2.5521   -1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    0.8359   -2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0118   -1.2353   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4545   -1.6537   -1.8153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579   -0.6780   -1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722   -1.8498   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636   -0.2004    1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1371    2.2706    0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.9189    0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    1.7621   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4158   -1.2234    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8750    0.2313    3.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082    1.4991    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.6436    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.2013    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.3439    3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -1.6919    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.1986    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.1685   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -3.5821    0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0444   -2.4289    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.8912   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    0.0077   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    1.3890   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.0933   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.0621   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.6405   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.6675   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -2.4349    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -3.8564   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -1.8446   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -3.0065   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -1.2324    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7676   -0.5647    0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8903    1.4272   -2.0266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5542    1.6204   -1.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1317    0.0615   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5885    1.7704    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.0502    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1490    2.0626   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    2.4387    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  6
 15 21  1  0
 21 22  1  6
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  1
 30 31  2  0
 30 32  1  0
 28 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  0
 19  9  1  0
 33 21  1  0
 19 12  1  0
 35 14  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
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  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  7 48  1  1
  8 49  1  0
  8 50  1  0
  8 51  1  0
  9 52  1  1
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 16 60  1  6
 17 61  1  0
 18 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 20 66  1  0
 22 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  1
 24 71  1  0
 25 72  1  0
 25 73  1  0
 26 74  1  1
 27 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 32 79  1  0
 33 80  1  1
 34 81  1  0
 34 82  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       7.644   0.500   0.284  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.974   1.017  -0.939  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.478   2.277  -1.533  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.956   0.392  -1.499  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.360  -0.852  -1.021  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.920  -0.817  -0.631  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.592   0.116   0.504  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.893   1.551   0.264  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.293  -0.203   1.156  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.043   0.764   2.284  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.660   1.370   1.964  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.020   0.160   1.368  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.222  -0.846   2.439  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.216   0.369   0.619  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.645  -0.662  -0.110  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.772  -1.836  -0.367  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.216  -2.969   0.348  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.656  -1.673  -0.049  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.067  -0.269   0.345  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.957   0.573  -0.863  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.031  -0.656  -0.688  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.945  -0.365  -2.161  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.676  -2.017  -0.534  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.196  -2.932  -1.474  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.155  -2.000  -0.722  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.874  -1.004   0.133  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.224  -1.067  -0.143  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.294   0.356  -0.177  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.708   0.875  -1.520  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.902   1.279   0.845  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.608   2.268   0.531  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.669   1.023   2.192  0.00  0.00           O+0
HETATM   33  C   UNK     0      -3.842   0.334   0.075  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.215   1.736  -0.007  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.923   1.632   0.681  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.446   2.587   1.298  0.00  0.00           O+0
HETATM   37  H   UNK     0       6.851   0.202   0.999  0.00  0.00           H+0
HETATM   38  H   UNK     0       8.260   1.267   0.782  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.275  -0.371   0.101  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.737   3.097  -1.406  0.00  0.00           H+0
HETATM   41  H   UNK     0       7.631   2.131  -2.642  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.479   2.552  -1.122  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.526   0.836  -2.405  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.012  -1.235  -0.194  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.455  -1.654  -1.815  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.258  -0.678  -1.507  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.672  -1.850  -0.240  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.364  -0.200   1.292  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.137   2.271   0.679  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.845   1.919   0.749  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.050   1.762  -0.828  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.416  -1.223   1.637  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.875   0.231   3.255  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.808   1.499   2.470  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.121   1.644   2.883  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.835   2.201   1.294  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.132  -0.344   3.449  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.457  -1.692   2.475  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.295  -1.199   2.442  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.900  -2.168  -1.447  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.456  -3.582   0.555  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.044  -2.429   0.674  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.260  -1.891  -0.982  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.946   0.008  -1.821  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.684   1.389  -0.977  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.048   1.093  -0.859  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.177  -1.062  -2.587  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.616   0.641  -2.413  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.900  -0.668  -2.675  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.481  -2.435   0.478  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.332  -3.856  -1.177  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.394  -1.845  -1.796  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.541  -3.006  -0.459  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.737  -1.232   1.199  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.768  -0.565   0.514  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.890   1.427  -2.027  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.554   1.620  -1.448  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.132   0.062  -2.174  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.588   1.770   2.885  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.722   0.050   1.164  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.149   2.063  -1.059  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.917   2.439   0.487  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   40   41   42                                             
CONECT    4    2    5   43                                                  
CONECT    5    4    6   44   45                                             
CONECT    6    5    7   46   47                                             
CONECT    7    6    8    9   48                                             
CONECT    8    7   49   50   51                                             
CONECT    9    7   10   19   52                                             
CONECT   10    9   11   53   54                                             
CONECT   11   10   12   55   56                                             
CONECT   12   11   13   14   19                                             
CONECT   13   12   57   58   59                                             
CONECT   14   12   15   35                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18   60                                             
CONECT   17   16   61                                                       
CONECT   18   16   19   62   63                                             
CONECT   19   18   20    9   12                                             
CONECT   20   19   64   65   66                                             
CONECT   21   15   22   23   33                                             
CONECT   22   21   67   68   69                                             
CONECT   23   21   24   25   70                                             
CONECT   24   23   71                                                       
CONECT   25   23   26   72   73                                             
CONECT   26   25   27   28   74                                             
CONECT   27   26   75                                                       
CONECT   28   26   29   30   33                                             
CONECT   29   28   76   77   78                                             
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   79                                                       
CONECT   33   28   34   21   80                                             
CONECT   34   33   35   81   82                                             
CONECT   35   34   36   14                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   10                                                            
CONECT   55   11                                                            
CONECT   56   11                                                            
CONECT   57   13                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

RDKit          3D

82 85  0  0  0  0  0  0  0  0999 V2000
    7.6435    0.5002    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9738    1.0174   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4783    2.2772   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    0.3916   -1.4989 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3602   -0.8516   -1.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9202   -0.8172   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922    0.1158    0.5044 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8933    1.5514    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.2034    1.1558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0429    0.7644    2.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6599    1.3704    1.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.1602    1.3679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2215   -0.8458    2.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2160    0.3685    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -0.6622   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7720   -1.8359   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2158   -2.9693    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564   -1.6732   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -0.2692    0.3450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9569    0.5731   -0.8627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -0.6559   -0.6882 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9446   -0.3649   -2.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6761   -2.0170   -0.5339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1962   -2.9319   -1.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2240   -1.0667   -0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2941    0.3563   -0.1767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7079    0.8746   -1.5204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9015    1.2790    0.8449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6081    2.2677    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2151    1.7363   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234    1.6316    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4458    2.5868    1.2976 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8082    1.4991    2.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    1.6436    2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353    2.2013    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323   -0.3439    3.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4573   -1.6919    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.1986    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996   -2.1685   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2600   -1.8912   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9463    0.0077   -1.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    1.3890   -0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    1.0933   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -1.0621   -2.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    0.6405   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.6675   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814   -2.4349    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324   -3.8564   -1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3941   -1.8446   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -3.0065   -0.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7372   -1.2324    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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  9 10  1  0
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 34 82  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3R,5S,7R,11R,14R,15R,17R)-3,5,17-Trihydroxy-2,6,11,15-tetramethyl-14-(6-methylhept-5-en-2-yl)-9-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-ene-6-carboxylate	Generator

Chemical Formula

C₃₀H₄₆O₆

Average Mass

502.6920 Da

Monoisotopic Mass

502.32944 Da

IUPAC Name

(2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

Traditional Name

(2S,3R,5S,6S,7R,11R,14R,15R,17R)-3,5,17-trihydroxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C30H46O6/c1-16(2)9-8-10-17(3)18-11-12-27(4)24-19(31)13-21-29(6,25(24)20(32)15-28(18,27)5)22(33)14-23(34)30(21,7)26(35)36/h9,17-18,20-23,32-34H,8,10-15H2,1-7H3,(H,35,36)/t17?,18-,20-,21-,22-,23+,27+,28-,29-,30?/m1/s1

InChI Key

KDPKGPAHQJHMQT-DAEAPZEHSA-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
Fomitella	NPAtlas	9514006
Perenniporia fraxinea	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.77	ALOGPS
logP	3.7	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	4.26	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	139.94 m³·mol⁻¹	ChemAxon
Polarizability	56.99 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

NPA015754

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8872160

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10696817

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Fomitellic acid A (NP0023631)

MOL for NP0023631 (Fomitellic acid A)

3D MOL for NP0023631 (Fomitellic acid A)

3D SDF for NP0023631 (Fomitellic acid A)

3D-SDF for NP0023631 (Fomitellic acid A)

PDB for NP0023631 (Fomitellic acid A)

3D PDB for NP0023631 (Fomitellic acid A)

SMILES for NP0023631 (Fomitellic acid A)

INCHI for NP0023631 (Fomitellic acid A)

Structure for NP0023631 (Fomitellic acid A)

3D Structure for NP0023631 (Fomitellic acid A)