NP-MRD: Showing NP-Card for Alternapyrone B (NP0018718)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 03:21:40 UTC

Updated at

2021-07-15 17:28:58 UTC

NP-MRD ID

NP0018718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Alternapyrone B

Provided By

NPAtlas

Description

Alternapyrone B is found in Parastagonospora nodorum. Based on a literature review very few articles have been published on Alternapyrone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104373D          

 75 75  0  0  0  0            999 V2000
    8.3804   -2.5888   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -1.1454   -0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0821   -0.2051    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6274   -0.4785    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.3578    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.6267   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    1.9481   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.4216   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7596    1.3949    0.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348    1.5561    0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6155    0.3082    1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452    0.7646    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.4005    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.7116    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.1599    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.2790    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    2.4461    2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.8220    1.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5905   -0.1185    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8288    0.3936   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -0.2081   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    0.5293    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2375    0.4692   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    1.1857    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6415   -0.3888   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0900   -0.4411   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984   -1.1847   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -2.0657   -2.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -1.0806   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -1.9294   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.7728    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -0.6113   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -2.0584    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.7585   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -3.1887   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993   -2.8441    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -0.9596   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.0475   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3327    0.8544   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -0.1513    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    0.2005    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -1.5104    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -1.3231    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    2.4897    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    1.8596   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.6213   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.5937   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -0.6556    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.1988    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    2.4276    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.8867    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.3338    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.0820    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.6394    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -1.5782    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3710   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.1807    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.9431    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.9130    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.1463    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    2.9425    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.5055    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    1.7911    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.1607    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.3877   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    0.7946   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    1.2753   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322   -1.2392   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5438    0.5330   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1246   -0.4452   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -2.1227   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -2.3275   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -1.4580   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -2.8480   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.8331    0.3438 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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  0  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 21  2  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  6  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  1  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  1  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 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 75  0  0  0  0  0  0  0  0999 V2000
    8.3804   -2.5888   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -1.1454   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -0.2051    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6274   -0.4785    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.3578    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.6267   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    1.9481   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.4216   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    1.3949    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.5561    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.3082    1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452    0.7646    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.4005    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.7116    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.1599    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.2790    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    2.4461    2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.8220    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.1185    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8288    0.3936   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -0.2081   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    0.5293    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2375    0.4692   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    1.1857    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6415   -0.3888   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0900   -0.4411   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984   -1.1847   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -2.0657   -2.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -1.0806   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -1.9294   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.7728    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -0.6113   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -2.0584    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.7585   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -3.1887   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993   -2.8441    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -0.9596   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.0475   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3327    0.8544   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -0.1513    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    0.2005    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -1.5104    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -1.3231    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    2.4897    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    1.8596   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.6213   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.5937   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -0.6556    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.1988    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    2.4276    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.8867    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.3338    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.0820    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.6394    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -1.5782    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3710   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.1807    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.9431    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.9130    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.1463    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    2.9425    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.5055    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    1.7911    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.1607    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.3877   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    0.7946   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    1.2753   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322   -1.2392   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5438    0.5330   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1246   -0.4452   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -2.1227   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -2.3275   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -1.4580   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -2.8480   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.8331    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  2  0
 31 33  1  0
 29 21  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  6
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  1
 20 65  1  0
 20 66  1  0
 20 67  1  0
 26 68  1  0
 26 69  1  0
 26 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


  Mrv1652306242104373D          

 75 75  0  0  0  0            999 V2000
    8.3804   -2.5888   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -1.1454   -0.8936 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0821   -0.2051    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6274   -0.4785    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.3578    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.6267   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    1.9481   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.4216   -0.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7596    1.3949    0.7322 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3348    1.5561    0.9774 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6155    0.3082    1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452    0.7646    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.4005    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.7116    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.1599    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.2790    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    2.4461    2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.8220    1.1920 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5905   -0.1185    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8288    0.3936   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -0.2081   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    0.5293    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2375    0.4692   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    1.1857    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6415   -0.3888   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0900   -0.4411   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984   -1.1847   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -2.0657   -2.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -1.0806   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -1.9294   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.7728    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -0.6113   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -2.0584    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.7585   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -3.1887   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993   -2.8441    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -0.9596   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.0475   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3327    0.8544   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -0.1513    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    0.2005    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -1.5104    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -1.3231    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    2.4897    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    1.8596   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.6213   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.5937   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -0.6556    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.1988    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    2.4276    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.8867    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.3338    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.0820    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.6394    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -1.5782    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3710   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.1807    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.9431    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.9130    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.1463    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    2.9425    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.5055    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    1.7911    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.1607    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.3877   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    0.7946   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    1.2753   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322   -1.2392   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5438    0.5330   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1246   -0.4452   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -2.1227   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -2.3275   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -1.4580   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -2.8480   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.8331    0.3438 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
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  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  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  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  0  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  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 21  2  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  2 38  1  0  0  0  0
  3 39  1  6  0  0  0
  4 40  1  0  0  0  0
  4 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 43  1  0  0  0  0
  7 44  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 47  1  0  0  0  0
  8 48  1  0  0  0  0
  9 49  1  0  0  0  0
  9 50  1  0  0  0  0
 10 51  1  0  0  0  0
 10 52  1  0  0  0  0
 11 53  1  1  0  0  0
 12 54  1  0  0  0  0
 14 55  1  0  0  0  0
 14 56  1  0  0  0  0
 14 57  1  0  0  0  0
 15 58  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 17 61  1  0  0  0  0
 18 62  1  0  0  0  0
 18 63  1  0  0  0  0
 19 64  1  1  0  0  0
 20 65  1  0  0  0  0
 20 66  1  0  0  0  0
 20 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 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>
NP0018718

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C(\[H])=C(\C(\[H])=C(\C([H])([H])[H])C([H])([H])[C@@]([H])(C1=C(C(O[H])=C(C(=O)O1)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(=C(/[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H42O5/c1-9-17(2)13-18(3)11-10-12-24(27(30)31)16-20(5)14-19(4)15-21(6)26-22(7)25(29)23(8)28(32)33-26/h13-14,16-17,21,24,29H,9-12,15H2,1-8H3,(H,30,31)/b18-13+,19-14-,20-16+/t17-,21-,24-/m0/s1

> <INCHI_KEY>
NBTZRFXBXREKRF-UHFFFAOYSA-N

> <FORMULA>
C28H42O5

> <MOLECULAR_WEIGHT>
458.639

> <EXACT_MASS>
458.303224452

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.47862932061186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6E,8S)-2-[(1E,3Z,6S)-6-(4-hydroxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2,4-dimethylhepta-1,3-dien-1-yl]-6,8-dimethyldec-6-enoic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
7.008963731666665

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.730190699611123

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7866769355622605

> <JCHEM_PKA_STRONGEST_BASIC>
-5.9788313047529735

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
138.23890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6E,8S)-2-[(1E,3Z,6S)-6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dien-1-yl]-6,8-dimethyldec-6-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 75  0  0  0  0  0  0  0  0999 V2000
    8.3804   -2.5888   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -1.1454   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -0.2051    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6274   -0.4785    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.3578    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.6267   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    1.9481   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.4216   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    1.3949    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.5561    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.3082    1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452    0.7646    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.4005    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.7116    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.1599    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.2790    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    2.4461    2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.8220    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.1185    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8288    0.3936   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -0.2081   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    0.5293    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2375    0.4692   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    1.1857    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6415   -0.3888   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0900   -0.4411   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984   -1.1847   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -2.0657   -2.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -1.0806   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -1.9294   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.7728    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -0.6113   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -2.0584    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.7585   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -3.1887   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993   -2.8441    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -0.9596   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.0475   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3327    0.8544   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -0.1513    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    0.2005    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -1.5104    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -1.3231    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    2.4897    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    1.8596   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.6213   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.5937   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -0.6556    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.1988    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    2.4276    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.8867    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.3338    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.0820    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.6394    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -1.5782    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3710   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.1807    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.9431    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.9130    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.1463    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    2.9425    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.5055    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    1.7911    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.1607    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.3877   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    0.7946   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    1.2753   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322   -1.2392   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5438    0.5330   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1246   -0.4452   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -2.1227   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -2.3275   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -1.4580   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -2.8480   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.8331    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  2  0
 31 33  1  0
 29 21  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  6
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  1
 20 65  1  0
 20 66  1  0
 20 67  1  0
 26 68  1  0
 26 69  1  0
 26 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       8.380  -2.589  -0.560  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.684  -1.145  -0.894  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.082  -0.205   0.123  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.627  -0.479   1.509  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.601  -0.358   0.096  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.808   0.627  -0.235  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.339   1.948  -0.602  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.295   0.422  -0.248  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.760   1.395   0.732  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.335   1.556   0.977  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.615   0.308   1.482  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.245   0.765   1.745  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.954   0.401   1.334  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.114  -0.712   0.397  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.064   1.160   1.897  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.320   1.279   1.856  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.760   2.446   2.890  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.498   0.822   1.192  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.590  -0.119   0.074  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.829   0.394  -1.144  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.050  -0.208  -0.389  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.983   0.529   0.148  0.00  0.00           O+0
HETATM   23  C   UNK     0      -8.238   0.469  -0.235  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.136   1.186   0.290  0.00  0.00           O+0
HETATM   25  C   UNK     0      -8.642  -0.389  -1.238  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.090  -0.441  -1.663  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.698  -1.185  -1.834  0.00  0.00           C+0
HETATM   28  O   UNK     0      -8.030  -2.066  -2.843  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.379  -1.081  -1.389  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.347  -1.929  -2.012  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.773  -0.773   0.523  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.639  -0.611  -0.715  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.087  -2.058   0.974  0.00  0.00           O+0
HETATM   34  H   UNK     0       7.288  -2.759  -0.554  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.852  -3.189  -1.392  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.899  -2.844   0.365  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.274  -0.960  -1.902  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.802  -1.048  -0.899  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.333   0.854  -0.096  0.00  0.00           H+0
HETATM   40  H   UNK     0       9.701  -0.151   1.513  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.093   0.201   2.217  0.00  0.00           H+0
HETATM   42  H   UNK     0       8.486  -1.510   1.846  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.167  -1.323   0.360  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.782   2.490   0.246  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.133   1.860  -1.397  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.563   2.621  -1.038  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.974   0.594  -1.286  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.138  -0.656   0.014  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.327   1.199   1.703  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.184   2.428   0.442  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.767   1.887   0.066  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.102   2.334   1.762  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.132   0.082   2.458  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.266   1.639   2.485  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.425  -1.578   0.577  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.071  -0.371  -0.644  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.142  -1.181   0.549  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.615   1.943   2.668  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.016   1.913   3.810  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.931   3.146   2.923  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.625   2.942   2.447  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.226   0.505   2.034  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.014   1.791   0.788  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.307  -1.161   0.306  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.238  -0.388  -1.647  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.547   0.795  -1.884  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.196   1.275  -0.863  0.00  0.00           H+0
HETATM   68  H   UNK     0     -10.632  -1.239  -1.159  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.544   0.533  -1.337  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.125  -0.445  -2.751  0.00  0.00           H+0
HETATM   71  H   UNK     0      -8.989  -2.123  -3.147  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.590  -2.328  -1.329  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.937  -1.458  -2.936  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.878  -2.848  -2.408  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.235  -2.833   0.344  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3   37   38                                             
CONECT    3    2    4    5   39                                             
CONECT    4    3   40   41   42                                             
CONECT    5    3    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   44   45   46                                             
CONECT    8    6    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   31   53                                             
CONECT   12   11   13   54                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   55   56   57                                             
CONECT   15   13   16   58                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   59   60   61                                             
CONECT   18   16   19   62   63                                             
CONECT   19   18   20   21   64                                             
CONECT   20   19   65   66   67                                             
CONECT   21   19   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25   68   69   70                                             
CONECT   27   25   28   29                                                  
CONECT   28   27   71                                                       
CONECT   29   27   30   21                                                  
CONECT   30   29   72   73   74                                             
CONECT   31   11   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   75                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   14                                                            
CONECT   57   14                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   20                                                            
CONECT   68   26                                                            
CONECT   69   26                                                            
CONECT   70   26                                                            
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  150    0
END

RDKit          3D

75 75  0  0  0  0  0  0  0  0999 V2000
    8.3804   -2.5888   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6844   -1.1454   -0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0821   -0.2051    0.1228 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6274   -0.4785    1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6015   -0.3578    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075    0.6267   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    1.9481   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947    0.4216   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    1.3949    0.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3348    1.5561    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155    0.3082    1.4820 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2452    0.7646    1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537    0.4005    1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -0.7116    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.1599    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    1.2790    1.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7604    2.4461    2.8902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4977    0.8220    1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -0.1185    0.0744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8288    0.3936   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0502   -0.2081   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9828    0.5293    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2375    0.4692   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    1.1857    0.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6415   -0.3888   -1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0900   -0.4411   -1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6984   -1.1847   -1.8337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0302   -2.0657   -2.8430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3789   -1.0806   -1.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3472   -1.9294   -2.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733   -0.7728    0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6390   -0.6113   -0.7149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -2.0584    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2881   -2.7585   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -3.1887   -1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8993   -2.8441    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -0.9596   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.0475   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3327    0.8544   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013   -0.1513    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934    0.2005    2.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858   -1.5104    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1665   -1.3231    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7824    2.4897    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325    1.8596   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5632    2.6213   -1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9740    0.5937   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1376   -0.6556    0.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    1.1988    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1841    2.4276    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    1.8867    0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.3338    1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    0.0820    2.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    1.6394    2.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4245   -1.5782    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714   -0.3710   -0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.1807    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.9431    2.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    1.9130    3.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310    3.1463    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6251    2.9425    2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2262    0.5055    2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0139    1.7911    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3072   -1.1607    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2380   -0.3877   -1.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5471    0.7946   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1956    1.2753   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322   -1.2392   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5438    0.5330   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1246   -0.4452   -2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887   -2.1227   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5895   -2.3275   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9373   -1.4580   -2.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8780   -2.8480   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353   -2.8331    0.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 11 31  1  0
 31 32  2  0
 31 33  1  0
 29 21  2  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  6
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  7 44  1  0
  7 45  1  0
  7 46  1  0
  8 47  1  0
  8 48  1  0
  9 49  1  0
  9 50  1  0
 10 51  1  0
 10 52  1  0
 11 53  1  1
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 17 59  1  0
 17 60  1  0
 17 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  1
 20 65  1  0
 20 66  1  0
 20 67  1  0
 26 68  1  0
 26 69  1  0
 26 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

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[6-(4-Hydroxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2,4-dimethylhepta-1,3-dien-1-yl]-6,8-dimethyldec-6-enoate	Generator

Chemical Formula

C₂₈H₄₂O₅

Average Mass

458.6390 Da

Monoisotopic Mass

458.30322 Da

IUPAC Name

(2S,6E,8S)-2-[(1E,3Z,6S)-6-(4-hydroxy-3,5-dimethyl-2-oxo-2H-pyran-6-yl)-2,4-dimethylhepta-1,3-dien-1-yl]-6,8-dimethyldec-6-enoic acid

Traditional Name

(2S,6E,8S)-2-[(1E,3Z,6S)-6-(4-hydroxy-3,5-dimethyl-6-oxopyran-2-yl)-2,4-dimethylhepta-1,3-dien-1-yl]-6,8-dimethyldec-6-enoic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C=C(C)CCCC(C=C(C)C=C(C)CC(C)C1=C(C)C(O)=C(C)C(=O)O1)C(O)=O

InChI Identifier

InChI=1S/C28H42O5/c1-9-17(2)13-18(3)11-10-12-24(27(30)31)16-20(5)14-19(4)15-21(6)26-22(7)25(29)23(8)28(32)33-26/h13-14,16-17,21,24,29H,9-12,15H2,1-8H3,(H,30,31)

InChI Key

NBTZRFXBXREKRF-UHFFFAOYSA-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
Parastagonospora nodorum	NPAtlas	30226784

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	6.1	ALOGPS
logP	7.01	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.79	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	138.24 m³·mol⁻¹	ChemAxon
Polarizability	55.48 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA023972

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78444712

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139591184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Alternapyrone B (NP0018718)

MOL for NP0018718 (Alternapyrone B)

3D MOL for NP0018718 (Alternapyrone B)

3D SDF for NP0018718 (Alternapyrone B)

3D-SDF for NP0018718 (Alternapyrone B)

PDB for NP0018718 (Alternapyrone B)

3D PDB for NP0018718 (Alternapyrone B)

SMILES for NP0018718 (Alternapyrone B)

INCHI for NP0018718 (Alternapyrone B)

Structure for NP0018718 (Alternapyrone B)

3D Structure for NP0018718 (Alternapyrone B)