NP-MRD: Showing NP-Card for pachyclavulide A (NP0031744)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-19 22:44:28 UTC

Updated at

2021-06-30 00:00:31 UTC

NP-MRD ID

NP0031744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pachyclavulide A

Provided By

JEOL Database JEOL Logo

Description

(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16S,17R)-12,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadec-8-en-2-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. pachyclavulide A is found in Pachyclavularia violacea. pachyclavulide A was first documented in 2006 (Iwasaki, J., et al.). Based on a literature review very few articles have been published on (1S,2S,3S,4R,7S,8Z,12S,13S,14S,16S,17R)-12,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadec-8-en-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100443D          

 74 76  0  0  0  0            999 V2000
    3.3569    2.7474   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    2.5621   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    3.4404   -2.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.2809   -2.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    0.8773   -1.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.9595   -2.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3493    2.2503   -2.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6746    2.5293   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.8756   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    1.6925   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.3873   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3493    0.5395   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -0.6758    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -0.8604    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.7223    0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8868   -2.7557    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.8695    0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1323   -0.5854    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.6338   -0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4876   -1.8759   -1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.1011   -2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -3.1545   -3.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -4.0271   -1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -1.0792   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8659   -2.1564    0.7679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0074   -3.5903    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.6724    1.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -2.6707    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.3286    0.1965 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5949   -0.2199   -0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4760    0.9443    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.8323    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    2.9588    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    1.7332   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.5262   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3944   -1.5339   -2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    2.5716   -4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    3.7737   -3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.0647   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    1.5914   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.1279   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.9090   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    3.0910   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    2.2147   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    4.6743   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    3.9320   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.0773    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    2.0250    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.2290   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -2.1964   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -2.2898    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -3.4613    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.3331    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.0190    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -2.5978    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -4.0489   -4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.1980   -4.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -2.2804   -4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.2088    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.2614    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -3.9107   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.7271   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -4.3044    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.7965    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -2.8517    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.2062   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -1.0033    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.0176   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.5817    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    3.7062    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.4348    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -2.5479   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.2591   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -1.5668   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 24  1  0  0  0  0
 13 14  2  0  0  0  0
 35 24  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  0  0  0  0
  5  4  1  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 35 30  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
 35 36  1  6  0  0  0
  8  9  1  0  0  0  0
 31 32  1  0  0  0  0
  5 35  1  0  0  0  0
 32 33  1  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
 11 17  1  0  0  0  0
 20 21  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 10  8  2  0  0  0  0
  2  3  2  0  0  0  0
  8  7  1  0  0  0  0
 32 34  2  0  0  0  0
  7  6  1  0  0  0  0
 21 23  2  0  0  0  0
 29 27  1  0  0  0  0
 24 59  1  1  0  0  0
 11 12  1  0  0  0  0
 19 55  1  1  0  0  0
  5 40  1  1  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
 10 48  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 27 64  1  1  0  0  0
 25 60  1  1  0  0  0
 30 68  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 49  1  6  0  0  0
 15 50  1  6  0  0  0
 18 54  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 28 65  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  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
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.3569    2.7474   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    2.5621   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    3.4404   -2.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.2809   -2.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    0.8773   -1.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.9595   -2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    2.2503   -2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.5293   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.8756   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    1.6925   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.3873   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3493    0.5395   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -0.6758    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -0.8604    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.7223    0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8868   -2.7557    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.8695    0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1323   -0.5854    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.6338   -0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4876   -1.8759   -1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.1011   -2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -3.1545   -3.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -4.0271   -1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -1.0792   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8659   -2.1564    0.7679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0074   -3.5903    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.6724    1.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -2.6707    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.3286    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.2199   -0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4760    0.9443    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.8323    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    2.9588    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    1.7332   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.5262   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3944   -1.5339   -2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    2.5716   -4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    3.7737   -3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.0647   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    1.5914   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.1279   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.9090   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    3.0910   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    2.2147   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    4.6743   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    3.9320   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.0773    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    2.0250    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.2290   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -2.1964   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -2.2898    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -3.4613    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.3331    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.0190    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -2.5978    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -4.0489   -4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.1980   -4.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -2.2804   -4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.2088    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.2614    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -3.9107   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.7271   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -4.3044    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.7965    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -2.8517    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.2062   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -1.0033    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.0176   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.5817    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    3.7062    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.4348    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -2.5479   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.2591   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -1.5668   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 15 13  1  0
 13 12  1  0
 17 18  1  1
 17 19  1  0
 15 16  1  0
 19 24  1  0
 13 14  2  0
 35 24  1  0
 27 28  1  0
 29 30  1  0
 25 26  1  0
 27 25  1  0
  5  4  1  0
 25 24  1  0
  4  2  1  0
 35 30  1  0
  2  1  1  0
  6  5  1  0
 35 36  1  6
  8  9  1  0
 31 32  1  0
  5 35  1  0
 32 33  1  0
 30 31  1  0
 19 20  1  0
 11 17  1  0
 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  2  0
  2  3  2  0
  8  7  1  0
 32 34  2  0
  7  6  1  0
 21 23  2  0
 29 27  1  0
 24 59  1  1
 11 12  1  0
 19 55  1  1
  5 40  1  1
  6 41  1  0
  6 42  1  0
 10 48  1  0
  7 43  1  0
  7 44  1  0
 29 66  1  0
 29 67  1  0
 27 64  1  1
 25 60  1  1
 30 68  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 11 49  1  6
 15 50  1  6
 18 54  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 28 65  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
M  END


  Mrv1652306202100443D          

 74 76  0  0  0  0            999 V2000
    3.3569    2.7474   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    2.5621   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    3.4404   -2.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.2809   -2.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    0.8773   -1.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.9595   -2.7815 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3493    2.2503   -2.5326 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6746    2.5293   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.8756   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    1.6925   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.3873   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3493    0.5395   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -0.6758    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -0.8604    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.7223    0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8868   -2.7557    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.8695    0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1323   -0.5854    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.6338   -0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4876   -1.8759   -1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.1011   -2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -3.1545   -3.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -4.0271   -1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -1.0792   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8659   -2.1564    0.7679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0074   -3.5903    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.6724    1.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -2.6707    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.3286    0.1965 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5949   -0.2199   -0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4760    0.9443    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.8323    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    2.9588    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    1.7332   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.5262   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3944   -1.5339   -2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    2.5716   -4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    3.7737   -3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.0647   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    1.5914   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.1279   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.9090   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    3.0910   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    2.2147   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    4.6743   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    3.9320   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.0773    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    2.0250    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.2290   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -2.1964   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -2.2898    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -3.4613    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.3331    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.0190    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -2.5978    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -4.0489   -4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.1980   -4.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -2.2804   -4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.2088    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.2614    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -3.9107   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.7271   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -4.3044    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.7965    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -2.8517    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.2062   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -1.0033    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.0176   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.5817    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    3.7062    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.4348    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -2.5479   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.2591   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -1.5668   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0  0  0  0
 15 13  1  0  0  0  0
 13 12  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 24  1  0  0  0  0
 13 14  2  0  0  0  0
 35 24  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  1  0  0  0  0
  5  4  1  0  0  0  0
 25 24  1  0  0  0  0
  4  2  1  0  0  0  0
 35 30  1  0  0  0  0
  2  1  1  0  0  0  0
  6  5  1  0  0  0  0
 35 36  1  6  0  0  0
  8  9  1  0  0  0  0
 31 32  1  0  0  0  0
  5 35  1  0  0  0  0
 32 33  1  0  0  0  0
 30 31  1  0  0  0  0
 19 20  1  0  0  0  0
 11 17  1  0  0  0  0
 20 21  1  0  0  0  0
 11 10  1  0  0  0  0
 21 22  1  0  0  0  0
 10  8  2  0  0  0  0
  2  3  2  0  0  0  0
  8  7  1  0  0  0  0
 32 34  2  0  0  0  0
  7  6  1  0  0  0  0
 21 23  2  0  0  0  0
 29 27  1  0  0  0  0
 24 59  1  1  0  0  0
 11 12  1  0  0  0  0
 19 55  1  1  0  0  0
  5 40  1  1  0  0  0
  6 41  1  0  0  0  0
  6 42  1  0  0  0  0
 10 48  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 27 64  1  1  0  0  0
 25 60  1  1  0  0  0
 30 68  1  6  0  0  0
  9 45  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 11 49  1  6  0  0  0
 15 50  1  6  0  0  0
 18 54  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
 28 65  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  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
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 33 69  1  0  0  0  0
 33 70  1  0  0  0  0
 33 71  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031744

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H38O10/c1-12-8-9-19(33-15(4)27)25(7)20(34-16(5)28)11-18(30)13(2)22(25)23(35-17(6)29)26(32)14(3)24(31)36-21(26)10-12/h10,13-14,18-23,30,32H,8-9,11H2,1-7H3/b12-10-/t13-,14-,18-,19-,20-,21-,22+,23-,25-,26-/m0/s1

> <INCHI_KEY>
VGLTWELLKWMPEH-BPQHGFKUSA-N

> <FORMULA>
C26H38O10

> <MOLECULAR_WEIGHT>
510.58

> <EXACT_MASS>
510.246497424

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
52.114476757217325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16S,17R)-12,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.9373950056666671

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.860050829143063

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.358827929351747

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8607009184967804

> <JCHEM_POLAR_SURFACE_AREA>
145.66

> <JCHEM_REFRACTIVITY>
124.88110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16S,17R)-12,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    3.3569    2.7474   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    2.5621   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    3.4404   -2.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.2809   -2.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    0.8773   -1.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.9595   -2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    2.2503   -2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.5293   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.8756   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    1.6925   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.3873   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3493    0.5395   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -0.6758    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -0.8604    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.7223    0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8868   -2.7557    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.8695    0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1323   -0.5854    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.6338   -0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4876   -1.8759   -1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.1011   -2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -3.1545   -3.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -4.0271   -1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -1.0792   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8659   -2.1564    0.7679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0074   -3.5903    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.6724    1.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -2.6707    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.3286    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.2199   -0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4760    0.9443    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.8323    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    2.9588    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    1.7332   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.5262   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3944   -1.5339   -2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    2.5716   -4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    3.7737   -3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.0647   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    1.5914   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.1279   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.9090   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    3.0910   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    2.2147   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    4.6743   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    3.9320   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.0773    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    2.0250    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.2290   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -2.1964   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -2.2898    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -3.4613    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.3331    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.0190    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -2.5978    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -4.0489   -4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.1980   -4.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -2.2804   -4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.2088    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.2614    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -3.9107   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.7271   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -4.3044    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.7965    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -2.8517    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.2062   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -1.0033    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.0176   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.5817    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    3.7062    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.4348    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -2.5479   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.2591   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -1.5668   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 15 13  1  0
 13 12  1  0
 17 18  1  1
 17 19  1  0
 15 16  1  0
 19 24  1  0
 13 14  2  0
 35 24  1  0
 27 28  1  0
 29 30  1  0
 25 26  1  0
 27 25  1  0
  5  4  1  0
 25 24  1  0
  4  2  1  0
 35 30  1  0
  2  1  1  0
  6  5  1  0
 35 36  1  6
  8  9  1  0
 31 32  1  0
  5 35  1  0
 32 33  1  0
 30 31  1  0
 19 20  1  0
 11 17  1  0
 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  2  0
  2  3  2  0
  8  7  1  0
 32 34  2  0
  7  6  1  0
 21 23  2  0
 29 27  1  0
 24 59  1  1
 11 12  1  0
 19 55  1  1
  5 40  1  1
  6 41  1  0
  6 42  1  0
 10 48  1  0
  7 43  1  0
  7 44  1  0
 29 66  1  0
 29 67  1  0
 27 64  1  1
 25 60  1  1
 30 68  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 11 49  1  6
 15 50  1  6
 18 54  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 28 65  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.357   2.747  -3.828  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.253   2.562  -2.833  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.835   3.440  -2.094  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.800   1.281  -2.879  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.740   0.877  -1.955  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.550   0.960  -2.781  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.349   2.250  -2.533  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.675   2.529  -1.079  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.215   3.876  -0.571  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.327   1.692  -0.249  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.997   0.387  -0.568  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.349   0.540  -0.091  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.845  -0.676   0.266  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.999  -0.860   0.614  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.773  -1.722   0.151  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.887  -2.756   1.264  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.484  -0.870   0.161  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.132  -0.585   1.533  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.281  -1.634  -0.505  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.488  -1.876  -1.907  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.929  -3.101  -2.309  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.013  -3.155  -3.803  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.222  -4.027  -1.569  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.180  -1.079  -0.187  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.866  -2.156   0.768  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.007  -3.590   0.206  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.211  -1.672   1.323  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.815  -2.671   2.141  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.171  -1.329   0.197  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.595  -0.220  -0.670  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.476   0.944   0.192  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.510   1.832   0.183  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.221   2.959   1.127  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.526   1.733  -0.489  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.173  -0.526  -1.329  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.394  -1.534  -2.478  0.00  0.00           C+0
HETATM   37  H   UNK     0       2.978   2.572  -4.838  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.730   3.774  -3.768  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.179   2.065  -3.600  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.687   1.591  -1.130  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.206   0.128  -2.590  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.322   0.909  -3.854  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.782   3.091  -2.951  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.285   2.215  -3.104  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.603   4.674  -1.212  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.124   3.932  -0.561  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.563   4.077   0.447  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.473   2.025   0.780  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.087   0.229  -1.646  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.934  -2.196  -0.822  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.924  -2.290   2.254  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.051  -3.461   1.244  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.811  -3.333   1.152  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.821  -0.019   1.929  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.335  -2.598   0.005  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.567  -4.049  -4.102  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.008  -3.198  -4.229  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.552  -2.280  -4.178  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.032  -0.209   0.468  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.200  -2.261   1.638  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.163  -3.911  -0.403  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.908  -3.727  -0.396  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.081  -4.304   1.036  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.051  -0.797   1.962  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.208  -2.852   2.879  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.424  -2.206  -0.407  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.120  -1.003   0.642  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.318  -0.018  -1.470  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.186   2.582   2.151  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.016   3.706   1.052  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.274   3.435   0.859  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.573  -2.548  -2.126  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.264  -1.259  -3.087  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.547  -1.567  -3.165  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   35   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    8    6   43   44                                             
CONECT    8    9   10    7                                                  
CONECT    9    8   45   46   47                                             
CONECT   10   11    8   48                                                  
CONECT   11   17   10   12   49                                             
CONECT   12   13   11                                                       
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   17   13   16   50                                             
CONECT   16   15   51   52   53                                             
CONECT   17   15   18   19   11                                             
CONECT   18   17   54                                                       
CONECT   19   17   24   20   55                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21   56   57   58                                             
CONECT   23   21                                                            
CONECT   24   19   35   25   59                                             
CONECT   25   26   27   24   60                                             
CONECT   26   25   61   62   63                                             
CONECT   27   28   25   29   64                                             
CONECT   28   27   65                                                       
CONECT   29   30   27   66   67                                             
CONECT   30   29   35   31   68                                             
CONECT   31   32   30                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   69   70   71                                             
CONECT   34   32                                                            
CONECT   35   24   30   36    5                                             
CONECT   36   35   72   73   74                                             
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   19                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   30                                                            
CONECT   69   33                                                            
CONECT   70   33                                                            
CONECT   71   33                                                            
CONECT   72   36                                                            
CONECT   73   36                                                            
CONECT   74   36                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  152    0
END

RDKit          3D

74 76  0  0  0  0  0  0  0  0999 V2000
    3.3569    2.7474   -3.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531    2.5621   -2.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8354    3.4404   -2.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996    1.2809   -2.8792 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397    0.8773   -1.9550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5503    0.9595   -2.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3493    2.2503   -2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746    2.5293   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.8756   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3274    1.6925   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973    0.3873   -0.5676 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3493    0.5395   -0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449   -0.6758    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9988   -0.8604    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -1.7223    0.1509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8868   -2.7557    1.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.8695    0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1323   -0.5854    1.5332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.6338   -0.5051 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4876   -1.8759   -1.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291   -3.1011   -2.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0127   -3.1545   -3.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2222   -4.0271   -1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1799   -1.0792   -0.1870 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8659   -2.1564    0.7679 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0074   -3.5903    0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2111   -1.6724    1.3226 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8154   -2.6707    2.1409 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712   -1.3286    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949   -0.2199   -0.6701 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4760    0.9443    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    1.8323    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2210    2.9588    1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    1.7332   -0.4892 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725   -0.5262   -1.3287 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3944   -1.5339   -2.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9783    2.5716   -4.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    3.7737   -3.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    2.0647   -3.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    1.5914   -1.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056    0.1279   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.9090   -3.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    3.0910   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855    2.2147   -3.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    4.6743   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1239    3.9320   -0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    4.0773    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    2.0250    0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868    0.2290   -1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -2.1964   -0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -2.2898    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -3.4613    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8115   -3.3331    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.0190    1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345   -2.5978    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5667   -4.0489   -4.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -3.1980   -4.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5518   -2.2804   -4.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -0.2088    0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -2.2614    1.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1629   -3.9107   -0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075   -3.7271   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810   -4.3044    1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -0.7965    1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -2.8517    2.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243   -2.2062   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1205   -1.0033    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -0.0176   -1.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1855    2.5817    2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    3.7062    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.4348    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -2.5479   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -1.2591   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -1.5668   -3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 15  1  0
 15 13  1  0
 13 12  1  0
 17 18  1  1
 17 19  1  0
 15 16  1  0
 19 24  1  0
 13 14  2  0
 35 24  1  0
 27 28  1  0
 29 30  1  0
 25 26  1  0
 27 25  1  0
  5  4  1  0
 25 24  1  0
  4  2  1  0
 35 30  1  0
  2  1  1  0
  6  5  1  0
 35 36  1  6
  8  9  1  0
 31 32  1  0
  5 35  1  0
 32 33  1  0
 30 31  1  0
 19 20  1  0
 11 17  1  0
 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  2  0
  2  3  2  0
  8  7  1  0
 32 34  2  0
  7  6  1  0
 21 23  2  0
 29 27  1  0
 24 59  1  1
 11 12  1  0
 19 55  1  1
  5 40  1  1
  6 41  1  0
  6 42  1  0
 10 48  1  0
  7 43  1  0
  7 44  1  0
 29 66  1  0
 29 67  1  0
 27 64  1  1
 25 60  1  1
 30 68  1  6
  9 45  1  0
  9 46  1  0
  9 47  1  0
 11 49  1  6
 15 50  1  6
 18 54  1  0
 16 51  1  0
 16 52  1  0
 16 53  1  0
 28 65  1  0
 26 61  1  0
 26 62  1  0
 26 63  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
 36 72  1  0
 36 73  1  0
 36 74  1  0
 33 69  1  0
 33 70  1  0
 33 71  1  0
 22 56  1  0
 22 57  1  0
 22 58  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16S,17R)-12,14-Bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0,]heptadec-8-en-2-yl acetic acid	Generator

Chemical Formula

C₂₆H₃₈O₁₀

Average Mass

510.5800 Da

Monoisotopic Mass

510.24650 Da

IUPAC Name

(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16S,17R)-12,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate

Traditional Name

(1S,2S,3S,4R,7S,8Z,12S,13S,14S,16S,17R)-12,14-bis(acetyloxy)-3,16-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadec-8-en-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])([C@@]1([H])C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1(O[H])[C@@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@]2([H])OC(=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C26H38O10/c1-12-8-9-19(33-15(4)27)25(7)20(34-16(5)28)11-18(30)13(2)22(25)23(35-17(6)29)26(32)14(3)24(31)36-21(26)10-12/h10,13-14,18-23,30,32H,8-9,11H2,1-7H3/b12-10-/t13-,14-,18-,19-,20-,21-,22+,23-,25-,26-/m0/s1

InChI Key

VGLTWELLKWMPEH-BPQHGFKUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pachyclavularia violacea	JEOL database	Iwasaki, J., et al, J. Nat. Prod. 69, 2 (2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Diterpene lactones

Alternative Parents

Substituents

Diterpene lactone
Diterpenoid
Briarane diterpenoid
Tetracarboxylic acid or derivatives
Gamma butyrolactone
Cyclic alcohol
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.74	ALOGPS
logP	0.94	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.36	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	124.88 m³·mol⁻¹	ChemAxon
Polarizability	52.11 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9873857

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11699132

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Iwasaki, J., et al. (2006). Iwasaki, J., et al, J. Nat. Prod. 69, 2 (2006) . J. Nat. Prod..

Showing NP-Card for pachyclavulide A (NP0031744)

MOL for NP0031744 (pachyclavulide A)

3D MOL for NP0031744 (pachyclavulide A)

3D SDF for NP0031744 (pachyclavulide A)

3D-SDF for NP0031744 (pachyclavulide A)

PDB for NP0031744 (pachyclavulide A)

3D PDB for NP0031744 (pachyclavulide A)

SMILES for NP0031744 (pachyclavulide A)

INCHI for NP0031744 (pachyclavulide A)

Structure for NP0031744 (pachyclavulide A)

3D Structure for NP0031744 (pachyclavulide A)