NP-MRD: Showing NP-Card for pachyclavulide I (NP0024942)

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Record Information

Version

2.0

Created at

2021-06-19 17:11:42 UTC

Updated at

2021-06-29 23:49:34 UTC

NP-MRD ID

NP0024942

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pachyclavulide I

Provided By

JEOL Database JEOL Logo

Description

(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R)-12,14-bis(acetyloxy)-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadeca-8,10,16-trien-2-yl acetate belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. pachyclavulide I is found in Pachyclavularia violacea. pachyclavulide I was first documented in 2007 (Ito, H., et al.). Based on a literature review very few articles have been published on (1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R)-12,14-bis(acetyloxy)-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0³,⁷]Heptadeca-8,10,16-trien-2-yl acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119113D          

 74 76  0  0  0  0            999 V2000
    5.6455   -0.5255    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -1.2604    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.0330   -0.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8319    0.1780   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.6574    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.9257    1.2963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0732    2.6132    2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    3.4413    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    4.2530    3.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    3.2025    2.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3840    3.3369    3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.7988    1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1776    0.8250    2.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.5077    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4205    2.2816   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    3.4528   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    4.1151   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    3.9139   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -0.0392    0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4744   -0.5288    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.1849    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.3307   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.9916   -1.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9051   -1.3765   -2.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -1.9352   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8638   -2.8742   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -4.1582   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -4.9819   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -4.5856   -2.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.5005   -1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6541    0.4400   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.6945   -1.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -1.2989   -3.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -2.4004   -3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.9019   -4.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -2.9231   -2.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.5078   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    0.8283   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.5494    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -0.7221    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -0.8529    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.9228   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.9460   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.1257    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    2.5985    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    3.9718    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    4.3548    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    3.1391    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    2.6609    4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.8463    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.8856    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    5.1633   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.6169   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    4.0910   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.6035    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.5773    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.8914    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.6373    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -1.6300    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -3.0392   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.3853   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -2.2364   -2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -5.9935   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -5.0390    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -4.5446   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.2822   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.0799   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.8452   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -1.3810   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -3.2025   -4.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -3.7723   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -2.1242   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.1095   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    1.6668   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12 14  1  0  0  0  0
  8  9  2  0  0  0  0
 14 19  1  0  0  0  0
 30 31  1  6  0  0  0
 19 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 32  1  0  0  0  0
 20 21  1  0  0  0  0
 32 37  1  0  0  0  0
 10 11  1  0  0  0  0
 37 38  2  0  0  0  0
 19 55  1  1  0  0  0
 38  4  1  0  0  0  0
 12 13  1  1  0  0  0
 30 25  1  0  0  0  0
 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  2  0  0  0  0
 16 18  2  0  0  0  0
  4  3  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 36  2  0  0  0  0
  6 12  1  0  0  0  0
 34 35  1  0  0  0  0
 23 22  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 22 20  2  0  0  0  0
 27 28  1  0  0  0  0
 20 19  1  0  0  0  0
 27 29  2  0  0  0  0
 12 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10  8  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
 23 60  1  1  0  0  0
 22 59  1  0  0  0  0
 25 62  1  6  0  0  0
 14 51  1  1  0  0  0
 32 69  1  1  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  6  0  0  0
 10 46  1  6  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 13 50  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 24 61  1  0  0  0  0
M  END

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    5.6455   -0.5255    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -1.2604    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.0330   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.1780   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.6574    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.9257    1.2963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0732    2.6132    2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    3.4413    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    4.2530    3.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    3.2025    2.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3840    3.3369    3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.7988    1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1776    0.8250    2.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.5077    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4205    2.2816   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    3.4528   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    4.1151   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    3.9139   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -0.0392    0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4744   -0.5288    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.1849    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.3307   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.9916   -1.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9051   -1.3765   -2.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -1.9352   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8638   -2.8742   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -4.1582   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -4.9819   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -4.5856   -2.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.5005   -1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6541    0.4400   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.6945   -1.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -1.2989   -3.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -2.4004   -3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.9019   -4.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -2.9231   -2.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.5078   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    0.8283   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.5494    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -0.7221    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -0.8529    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.9228   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.9460   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.1257    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    2.5985    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    3.9718    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    4.3548    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    3.1391    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    2.6609    4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.8463    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.8856    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    5.1633   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.6169   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    4.0910   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.6035    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.5773    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.8914    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.6373    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -1.6300    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -3.0392   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.3853   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -2.2364   -2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -5.9935   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -5.0390    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -4.5446   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.2822   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.0799   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.8452   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -1.3810   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -3.2025   -4.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -3.7723   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -2.1242   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.1095   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    1.6668   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 12 14  1  0
  8  9  2  0
 14 19  1  0
 30 31  1  6
 19 30  1  0
 14 15  1  0
 30 32  1  0
 20 21  1  0
 32 37  1  0
 10 11  1  0
 37 38  2  0
 19 55  1  1
 38  4  1  0
 12 13  1  1
 30 25  1  0
 15 16  1  0
  6  5  1  0
 16 17  1  0
  4  5  2  0
 16 18  2  0
  4  3  1  0
 33 34  1  0
 32 33  1  0
 34 36  2  0
  6 12  1  0
 34 35  1  0
 23 22  1  0
  3  2  1  0
 25 26  1  0
 23 25  1  0
 26 27  1  0
 22 20  2  0
 27 28  1  0
 20 19  1  0
 27 29  2  0
 12 10  1  0
  2  1  1  0
 10  8  1  0
 23 24  1  0
  6  7  1  0
  3 42  1  0
  3 43  1  0
 23 60  1  1
 22 59  1  0
 25 62  1  6
 14 51  1  1
 32 69  1  1
 37 73  1  0
 38 74  1  0
  5 44  1  0
  6 45  1  6
 10 46  1  6
 31 66  1  0
 31 67  1  0
 31 68  1  0
 21 56  1  0
 21 57  1  0
 21 58  1  0
 11 47  1  0
 11 48  1  0
 11 49  1  0
 13 50  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 35 70  1  0
 35 71  1  0
 35 72  1  0
 28 63  1  0
 28 64  1  0
 28 65  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
 24 61  1  0
M  END


  Mrv1652306192119113D          

 74 76  0  0  0  0            999 V2000
    5.6455   -0.5255    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -1.2604    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.0330   -0.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8319    0.1780   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.6574    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.9257    1.2963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0732    2.6132    2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    3.4413    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    4.2530    3.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    3.2025    2.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3840    3.3369    3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.7988    1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1776    0.8250    2.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.5077    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4205    2.2816   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    3.4528   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    4.1151   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    3.9139   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -0.0392    0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4744   -0.5288    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.1849    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.3307   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.9916   -1.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9051   -1.3765   -2.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -1.9352   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8638   -2.8742   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -4.1582   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -4.9819   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -4.5856   -2.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.5005   -1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6541    0.4400   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.6945   -1.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -1.2989   -3.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -2.4004   -3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.9019   -4.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -2.9231   -2.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.5078   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    0.8283   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.5494    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -0.7221    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -0.8529    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.9228   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.9460   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.1257    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    2.5985    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    3.9718    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    4.3548    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3230    3.1391    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    2.6609    4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.8463    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.8856    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    5.1633   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.6169   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    4.0910   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.6035    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.5773    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.8914    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.6373    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -1.6300    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -3.0392   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.3853   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -2.2364   -2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -5.9935   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -5.0390    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -4.5446   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.2822   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.0799   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.8452   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -1.3810   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -3.2025   -4.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -3.7723   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -2.1242   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.1095   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    1.6668   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 12 14  1  0  0  0  0
  8  9  2  0  0  0  0
 14 19  1  0  0  0  0
 30 31  1  6  0  0  0
 19 30  1  0  0  0  0
 14 15  1  0  0  0  0
 30 32  1  0  0  0  0
 20 21  1  0  0  0  0
 32 37  1  0  0  0  0
 10 11  1  0  0  0  0
 37 38  2  0  0  0  0
 19 55  1  1  0  0  0
 38  4  1  0  0  0  0
 12 13  1  1  0  0  0
 30 25  1  0  0  0  0
 15 16  1  0  0  0  0
  6  5  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  2  0  0  0  0
 16 18  2  0  0  0  0
  4  3  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 36  2  0  0  0  0
  6 12  1  0  0  0  0
 34 35  1  0  0  0  0
 23 22  1  0  0  0  0
  3  2  1  0  0  0  0
 25 26  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 22 20  2  0  0  0  0
 27 28  1  0  0  0  0
 20 19  1  0  0  0  0
 27 29  2  0  0  0  0
 12 10  1  0  0  0  0
  2  1  1  0  0  0  0
 10  8  1  0  0  0  0
 23 24  1  0  0  0  0
  6  7  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
 23 60  1  1  0  0  0
 22 59  1  0  0  0  0
 25 62  1  6  0  0  0
 14 51  1  1  0  0  0
 32 69  1  1  0  0  0
 37 73  1  0  0  0  0
 38 74  1  0  0  0  0
  5 44  1  0  0  0  0
  6 45  1  6  0  0  0
 10 46  1  6  0  0  0
 31 66  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 13 50  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
 24 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024942

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H36O11/c1-13-10-19(31)23(36-16(4)29)26(6)20(35-15(3)28)9-8-18(12-34-7)11-21-27(33,14(2)25(32)38-21)24(22(13)26)37-17(5)30/h8-11,14,19-24,31,33H,12H2,1-7H3/b9-8-,18-11+/t14-,19+,20-,21-,22+,23-,24-,26+,27-/m0/s1

> <INCHI_KEY>
BPTNOPJYGTTXJM-HWFNYOLXSA-N

> <FORMULA>
C27H36O11

> <MOLECULAR_WEIGHT>
536.574

> <EXACT_MASS>
536.225761979

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
53.888722182243136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R)-12,14-bis(acetyloxy)-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10,16-trien-2-yl acetate

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
0.1507193306666682

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.788529088188156

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.33319413105231

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3357606062246745

> <JCHEM_POLAR_SURFACE_AREA>
154.89

> <JCHEM_REFRACTIVITY>
132.8782

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R)-12,14-bis(acetyloxy)-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10,16-trien-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 76  0  0  0  0  0  0  0  0999 V2000
    5.6455   -0.5255    1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -1.2604    1.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7443   -1.0330   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319    0.1780   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    0.6574    1.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5352    1.9257    1.2963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0732    2.6132    2.4393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    3.4413    2.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    4.2530    3.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    3.2025    2.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3840    3.3369    3.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    1.7988    1.6184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1776    0.8250    2.6541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.5077    0.3725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4205    2.2816   -0.7546 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    3.4528   -1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4176    4.1151   -2.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067    3.9139   -0.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1119   -0.0392    0.0297 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4744   -0.5288    0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.1849    2.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3422   -1.3307   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -1.9916   -1.3153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9051   -1.3765   -2.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958   -1.9352   -1.6826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8638   -2.8742   -0.8480 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939   -4.1582   -1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0233   -4.9819   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230   -4.5856   -2.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9452   -0.5005   -1.5071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6541    0.4400   -2.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745   -0.6945   -1.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6217   -1.2989   -3.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -2.4004   -3.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2873   -2.9019   -4.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0948   -2.9231   -2.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4734    0.5078   -2.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    0.8283   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.5494    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938   -0.7221    2.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -0.8529    0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -1.9228   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4666   -0.9460   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.1257    2.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7098    2.5985    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4399    4.3548    3.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2683   -1.6300    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1552    1.6668   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.646  -0.526   1.235  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.431  -1.260   1.146  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.744  -1.033  -0.089  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.832   0.178  -0.011  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.324   0.657   1.141  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.535   1.926   1.296  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.073   2.613   2.439  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.109   3.441   2.937  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.308   4.253   3.825  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.194   3.203   2.218  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.384   3.337   3.155  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.035   1.799   1.618  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.178   0.825   2.654  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.891   1.508   0.373  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.421   2.282  -0.755  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.058   3.453  -1.042  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.418   4.115  -2.224  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.007   3.914  -0.427  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.112  -0.039   0.030  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.474  -0.529   0.639  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.818  -0.185   2.071  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.342  -1.331  -0.008  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.086  -1.992  -1.315  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.905  -1.377  -2.300  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.596  -1.935  -1.683  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.864  -2.874  -0.848  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.794  -4.158  -1.290  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.023  -4.982  -0.343  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.323  -4.586  -2.305  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.945  -0.500  -1.507  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.654   0.440  -2.512  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.575  -0.695  -1.906  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.622  -1.299  -3.230  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.404  -2.400  -3.392  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.287  -2.902  -4.798  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.095  -2.923  -2.529  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.473   0.508  -2.048  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.516   0.828  -1.267  0.00  0.00           C+0
HETATM   39  H   UNK     0       5.462   0.549   1.146  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.094  -0.722   2.212  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.346  -0.853   0.460  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.136  -1.923  -0.279  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.467  -0.946  -0.910  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.555   0.126   2.063  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.710   2.599   0.448  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.245   3.972   1.442  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.440   4.355   3.557  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.323   3.139   2.632  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.312   2.661   4.014  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.571   0.846   3.280  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.885   1.886   0.629  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.728   5.163  -2.261  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.727   3.617  -3.145  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.671   4.091  -2.123  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.354  -0.604   0.591  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.798  -0.577   2.367  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.865   0.891   2.238  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.092  -0.637   2.751  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.268  -1.630   0.480  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.400  -3.039  -1.237  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.818  -1.385  -1.966  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.508  -2.236  -2.735  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.132  -5.994  -0.744  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.479  -5.039   0.625  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.019  -4.545  -0.234  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.032   1.282  -2.815  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.895  -0.080  -3.447  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.585   0.845  -2.103  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.012  -1.381  -1.175  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.256  -3.203  -4.999  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.937  -3.772  -4.928  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.606  -2.124  -5.497  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.315   1.109  -2.942  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.155   1.667  -1.540  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   42   43                                             
CONECT    4   38    5    3                                                  
CONECT    5    6    4   44                                                  
CONECT    6    5   12    7   45                                             
CONECT    7    8    6                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10   11   12    8   46                                             
CONECT   11   10   47   48   49                                             
CONECT   12   14   13    6   10                                             
CONECT   13   12   50                                                       
CONECT   14   12   19   15   51                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16   52   53   54                                             
CONECT   18   16                                                            
CONECT   19   14   30   55   20                                             
CONECT   20   21   22   19                                                  
CONECT   21   20   56   57   58                                             
CONECT   22   23   20   59                                                  
CONECT   23   22   25   24   60                                             
CONECT   24   23   61                                                       
CONECT   25   30   26   23   62                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   63   64   65                                             
CONECT   29   27                                                            
CONECT   30   31   19   32   25                                             
CONECT   31   30   66   67   68                                             
CONECT   32   30   37   33   69                                             
CONECT   33   34   32                                                       
CONECT   34   33   36   35                                                  
CONECT   35   34   70   71   72                                             
CONECT   36   34                                                            
CONECT   37   32   38   73                                                  
CONECT   38   37    4   74                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   13                                                            
CONECT   51   14                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   19                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   25                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   31                                                            
CONECT   67   31                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   35                                                            
CONECT   71   35                                                            
CONECT   72   35                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
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
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    2.5163    0.8283   -1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620    0.5494    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1364   -1.9228   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3230    3.1391    2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    2.6609    4.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    0.8463    3.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851    1.8856    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    5.1633   -2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    3.6169   -3.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    4.0910   -2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543   -0.6035    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7982   -0.5773    2.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.8914    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0916   -0.6373    2.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -1.6300    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3996   -3.0392   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.3853   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080   -2.2364   -2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -5.9935   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -5.0390    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -4.5446   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    1.2822   -2.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8954   -0.0799   -3.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.8452   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124   -1.3810   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2559   -3.2025   -4.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368   -3.7723   -4.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -2.1242   -5.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    1.1095   -2.9415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    1.6668   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
 12 14  1  0
  8  9  2  0
 14 19  1  0
 30 31  1  6
 19 30  1  0
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 30 32  1  0
 20 21  1  0
 32 37  1  0
 10 11  1  0
 37 38  2  0
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  6  5  1  0
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  4  3  1  0
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  6 12  1  0
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  3  2  1  0
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  1 39  1  0
  1 40  1  0
  1 41  1  0
 24 61  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R)-12,14-Bis(acetyloxy)-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0,]heptadeca-8,10,16-trien-2-yl acetic acid	Generator

Chemical Formula

C₂₇H₃₆O₁₁

Average Mass

536.5740 Da

Monoisotopic Mass

536.22576 Da

IUPAC Name

(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R)-12,14-bis(acetyloxy)-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10,16-trien-2-yl acetate

Traditional Name

(1S,2S,3S,4R,7S,8E,10Z,12S,13S,14R,15R)-12,14-bis(acetyloxy)-3,15-dihydroxy-9-(methoxymethyl)-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.0^{3,7}]heptadeca-8,10,16-trien-2-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])=C(C([H])([H])[H])[C@]2([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]3(O[H])[C@@]([H])(OC(=O)[C@]3([H])C([H])([H])[H])\C([H])=C(/C(/[H])=C([H])\[C@]([H])(OC(=O)C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])\C([H])([H])OC([H])([H])[H]

InChI Identifier

InChI=1S/C27H36O11/c1-13-10-19(31)23(36-16(4)29)26(6)20(35-15(3)28)9-8-18(12-34-7)11-21-27(33,14(2)25(32)38-21)24(22(13)26)37-17(5)30/h8-11,14,19-24,31,33H,12H2,1-7H3/b9-8-,18-11+/t14-,19+,20-,21-,22+,23-,24-,26+,27-/m0/s1

InChI Key

BPTNOPJYGTTXJM-HWFNYOLXSA-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	Ito, H., et al, Chem. Pharm. Bull. 55, 1671 (2007)

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
Tetrahydrofuran
Tertiary alcohol
Carboxylic acid ester
Lactone
Secondary alcohol
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxygen compound
Organooxygen compound
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	1.57	ALOGPS
logP	0.15	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.33	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	154.89 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	132.88 m³·mol⁻¹	ChemAxon
Polarizability	53.89 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

23076800

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101446679

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ito, H., et al. (2007). Ito, H., et al, Chem. Pharm. Bull. 55, 1671 (2007). Chem. Pharm. Bull..

Showing NP-Card for pachyclavulide I (NP0024942)

MOL for NP0024942 (pachyclavulide I)

3D MOL for NP0024942 (pachyclavulide I)

3D SDF for NP0024942 (pachyclavulide I)

3D-SDF for NP0024942 (pachyclavulide I)

PDB for NP0024942 (pachyclavulide I)

3D PDB for NP0024942 (pachyclavulide I)

SMILES for NP0024942 (pachyclavulide I)

INCHI for NP0024942 (pachyclavulide I)

Structure for NP0024942 (pachyclavulide I)

3D Structure for NP0024942 (pachyclavulide I)