NP-MRD: Showing NP-Card for 3-O-acetylbotcineric acid methyl ester (NP0041487)

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Record Information

Version

2.0

Created at

2021-06-20 23:23:26 UTC

Updated at

2021-06-30 00:16:02 UTC

NP-MRD ID

NP0041487

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-acetylbotcineric acid methyl ester

Provided By

JEOL Database JEOL Logo

Description

3-O-Acetylbotocineric acid methyl ester belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. 3-O-acetylbotcineric acid methyl ester is found in Botryotinia sp. SF-5275. 3-O-acetylbotcineric acid methyl ester was first documented in 2012 (Kim, M.-Y., et al.). Based on a literature review very few articles have been published on 3-O-Acetylbotocineric acid methyl ester.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101233D          

 76 76  0  0  0  0            999 V2000
    7.5908    6.0633   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    4.6249    0.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9578    3.6922   -0.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9078    2.2454   -0.3632 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3192    1.3150   -1.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3677   -0.1663   -1.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5578   -0.5531    0.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8507   -1.9133    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.4527    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.2730   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -0.1819   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.0511   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.2629    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.1571    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816   -1.5206    0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334   -2.5640   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.4375    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.5112    2.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8310   -0.9840    3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.4945    2.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6281   -0.0071    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    1.2876    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689    1.5745   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    2.1126    2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -1.8437    2.7855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1643   -1.6843    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -2.9010    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.9137    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -3.8763    2.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -4.9461    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    0.9080    1.9036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1521    1.8486    2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.9129    1.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0575    2.3001    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    6.1516   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    6.4301   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    6.7127    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    4.5769    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514    4.2996    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    3.7478   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    4.0239   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    2.2031    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191    1.9122   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    1.4348   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.6212   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -0.7741   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -0.4546   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.0401    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -2.4597   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.5508    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.1885   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.1555   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.9030    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -3.5206    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -2.2640   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -2.7303   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.4279    4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.8620    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.0526    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    0.1848    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    1.4954   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    0.8770   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    2.5903   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.2197    3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503   -0.9645    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -2.6414    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -1.3418    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -4.5713    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -5.5846    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -5.5425    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.2579    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    2.1871    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    0.7047    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    3.0609    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    2.3098    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.6000    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 31 33  1  0  0  0  0
  9  7  1  0  0  0  0
 25 27  1  0  0  0  0
  7  6  1  0  0  0  0
 18 17  1  0  0  0  0
  6  5  1  0  0  0  0
 27 29  1  0  0  0  0
  5  4  1  0  0  0  0
 17 15  1  0  0  0  0
  4  3  1  0  0  0  0
 27 28  2  0  0  0  0
  3  2  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 33  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 29 30  1  0  0  0  0
 13 11  1  0  0  0  0
 21 22  1  0  0  0  0
 31 18  1  0  0  0  0
 22 24  2  0  0  0  0
 11 10  1  0  0  0  0
 22 23  1  0  0  0  0
 20 25  1  0  0  0  0
 18 19  1  1  0  0  0
 31 71  1  6  0  0  0
 15 53  1  1  0  0  0
 14 52  1  6  0  0  0
 33 73  1  1  0  0  0
 20 60  1  1  0  0  0
 25 64  1  1  0  0  0
 32 72  1  0  0  0  0
 10 51  1  0  0  0  0
  9 50  1  0  0  0  0
  7 48  1  1  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  8 49  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
M  END

     RDKit          3D

 76 76  0  0  0  0  0  0  0  0999 V2000
    7.5908    6.0633   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    4.6249    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    3.6922   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078    2.2454   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.3150   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -0.1663   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -0.5531    0.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8507   -1.9133    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.4527    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.2730   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -0.1819   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.0511   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.2629    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.1571    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816   -1.5206    0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334   -2.5640   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.4375    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.5112    2.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8310   -0.9840    3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.4945    2.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6281   -0.0071    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    1.2876    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689    1.5745   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    2.1126    2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -1.8437    2.7855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1643   -1.6843    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -2.9010    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.9137    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -3.8763    2.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -4.9461    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    0.9080    1.9036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1521    1.8486    2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.9129    1.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0575    2.3001    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    6.1516   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    6.4301   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    6.7127    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    4.5769    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514    4.2996    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    3.7478   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    4.0239   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    2.2031    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191    1.9122   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    1.4348   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.6212   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -0.7741   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -0.4546   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.0401    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -2.4597   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.5508    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.1885   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.1555   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0838   -2.2640   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -2.7303   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.4279    4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.8620    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.0526    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    0.1848    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    1.4954   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    0.8770   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    2.5903   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.2197    3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503   -0.9645    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -2.6414    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -1.3418    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -4.5713    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -5.5846    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -5.5425    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.2579    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    2.1871    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    0.7047    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    3.0609    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    2.3098    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.6000    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0
 31 33  1  0
  9  7  1  0
 25 27  1  0
  7  6  1  0
 18 17  1  0
  6  5  1  0
 27 29  1  0
  5  4  1  0
 17 15  1  0
  4  3  1  0
 27 28  2  0
  3  2  1  0
 15 14  1  0
  2  1  1  0
 14 13  1  0
 11 12  2  0
 14 33  1  0
  7  8  1  0
 20 21  1  0
 25 26  1  0
 33 34  1  0
 31 32  1  0
 15 16  1  0
 18 20  1  0
 29 30  1  0
 13 11  1  0
 21 22  1  0
 31 18  1  0
 22 24  2  0
 11 10  1  0
 22 23  1  0
 20 25  1  0
 18 19  1  1
 31 71  1  6
 15 53  1  1
 14 52  1  6
 33 73  1  1
 20 60  1  1
 25 64  1  1
 32 72  1  0
 10 51  1  0
  9 50  1  0
  7 48  1  1
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 49  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END


  Mrv1652306212101233D          

 76 76  0  0  0  0            999 V2000
    7.5908    6.0633   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    4.6249    0.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9578    3.6922   -0.8600 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9078    2.2454   -0.3632 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3192    1.3150   -1.4264 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3677   -0.1663   -1.0347 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5578   -0.5531    0.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8507   -1.9133    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.4527    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.2730   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -0.1819   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.0511   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.2629    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.1571    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816   -1.5206    0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334   -2.5640   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.4375    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.5112    2.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8310   -0.9840    3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.4945    2.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6281   -0.0071    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    1.2876    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689    1.5745   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    2.1126    2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -1.8437    2.7855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1643   -1.6843    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -2.9010    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.9137    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -3.8763    2.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -4.9461    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    0.9080    1.9036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1521    1.8486    2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.9129    1.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0575    2.3001    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    6.1516   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    6.4301   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    6.7127    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    4.5769    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514    4.2996    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    3.7478   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    4.0239   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    2.2031    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191    1.9122   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    1.4348   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.6212   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -0.7741   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -0.4546   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.0401    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -2.4597   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.5508    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.1885   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.1555   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.9030    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -3.5206    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -2.2640   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -2.7303   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.4279    4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.8620    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.0526    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    0.1848    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    1.4954   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    0.8770   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    2.5903   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.2197    3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503   -0.9645    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -2.6414    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -1.3418    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -4.5713    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -5.5846    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -5.5425    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.2579    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    2.1871    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    0.7047    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    3.0609    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    2.3098    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.6000    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0  0  0  0
 31 33  1  0  0  0  0
  9  7  1  0  0  0  0
 25 27  1  0  0  0  0
  7  6  1  0  0  0  0
 18 17  1  0  0  0  0
  6  5  1  0  0  0  0
 27 29  1  0  0  0  0
  5  4  1  0  0  0  0
 17 15  1  0  0  0  0
  4  3  1  0  0  0  0
 27 28  2  0  0  0  0
  3  2  1  0  0  0  0
 15 14  1  0  0  0  0
  2  1  1  0  0  0  0
 14 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 33  1  0  0  0  0
  7  8  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  1  0  0  0  0
 33 34  1  0  0  0  0
 31 32  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 29 30  1  0  0  0  0
 13 11  1  0  0  0  0
 21 22  1  0  0  0  0
 31 18  1  0  0  0  0
 22 24  2  0  0  0  0
 11 10  1  0  0  0  0
 22 23  1  0  0  0  0
 20 25  1  0  0  0  0
 18 19  1  1  0  0  0
 31 71  1  6  0  0  0
 15 53  1  1  0  0  0
 14 52  1  6  0  0  0
 33 73  1  1  0  0  0
 20 60  1  1  0  0  0
 25 64  1  1  0  0  0
 32 72  1  0  0  0  0
 10 51  1  0  0  0  0
  9 50  1  0  0  0  0
  7 48  1  1  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  3 40  1  0  0  0  0
  3 41  1  0  0  0  0
  2 38  1  0  0  0  0
  2 39  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  8 49  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 34 74  1  0  0  0  0
 34 75  1  0  0  0  0
 34 76  1  0  0  0  0
 16 54  1  0  0  0  0
 16 55  1  0  0  0  0
 16 56  1  0  0  0  0
 30 68  1  0  0  0  0
 30 69  1  0  0  0  0
 30 70  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 19 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041487

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H42O9/c1-8-9-10-11-12-19(27)13-14-20(28)33-21-15(2)22(29)25(6,34-17(21)4)23(32-18(5)26)16(3)24(30)31-7/h13-17,19,21-23,27,29H,8-12H2,1-7H3/b14-13+/t15-,16-,17+,19+,21-,22+,23+,25+/m1/s1

> <INCHI_KEY>
SZBRURWRIWFBQH-NORRBNSQSA-N

> <FORMULA>
C25H42O9

> <MOLECULAR_WEIGHT>
486.602

> <EXACT_MASS>
486.282882932

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.14440718652987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-6-[(1S,2R)-1-(acetyloxy)-3-methoxy-2-methyl-3-oxopropyl]-5-hydroxy-2,4,6-trimethyloxan-3-yl (2E,4S)-4-hydroxydec-2-enoate

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.457211184666666

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.86018284177527

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.606448459292448

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8715617686902073

> <JCHEM_POLAR_SURFACE_AREA>
128.59

> <JCHEM_REFRACTIVITY>
124.81329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6S)-6-[(1S,2R)-1-(acetyloxy)-3-methoxy-2-methyl-3-oxopropyl]-5-hydroxy-2,4,6-trimethyloxan-3-yl (2E,4S)-4-hydroxydec-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 76 76  0  0  0  0  0  0  0  0999 V2000
    7.5908    6.0633   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    4.6249    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    3.6922   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078    2.2454   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.3150   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -0.1663   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -0.5531    0.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8507   -1.9133    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.4527    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.2730   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -0.1819   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.0511   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.2629    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.1571    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816   -1.5206    0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334   -2.5640   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.4375    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.5112    2.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8310   -0.9840    3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.4945    2.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6281   -0.0071    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    1.2876    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689    1.5745   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    2.1126    2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -1.8437    2.7855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1643   -1.6843    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -2.9010    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.9137    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -3.8763    2.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -4.9461    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    0.9080    1.9036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1521    1.8486    2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.9129    1.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0575    2.3001    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    6.1516   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    6.4301   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    6.7127    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    4.5769    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514    4.2996    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    3.7478   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    4.0239   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    2.2031    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191    1.9122   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    1.4348   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.6212   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -0.7741   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -0.4546   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.0401    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -2.4597   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.5508    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.1885   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.1555   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.9030    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -3.5206    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -2.2640   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -2.7303   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.4279    4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.8620    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.0526    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    0.1848    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    1.4954   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    0.8770   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    2.5903   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.2197    3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503   -0.9645    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -2.6414    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -1.3418    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -4.5713    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -5.5846    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -5.5425    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.2579    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    2.1871    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    0.7047    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    3.0609    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    2.3098    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.6000    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0
 31 33  1  0
  9  7  1  0
 25 27  1  0
  7  6  1  0
 18 17  1  0
  6  5  1  0
 27 29  1  0
  5  4  1  0
 17 15  1  0
  4  3  1  0
 27 28  2  0
  3  2  1  0
 15 14  1  0
  2  1  1  0
 14 13  1  0
 11 12  2  0
 14 33  1  0
  7  8  1  0
 20 21  1  0
 25 26  1  0
 33 34  1  0
 31 32  1  0
 15 16  1  0
 18 20  1  0
 29 30  1  0
 13 11  1  0
 21 22  1  0
 31 18  1  0
 22 24  2  0
 11 10  1  0
 22 23  1  0
 20 25  1  0
 18 19  1  1
 31 71  1  6
 15 53  1  1
 14 52  1  6
 33 73  1  1
 20 60  1  1
 25 64  1  1
 32 72  1  0
 10 51  1  0
  9 50  1  0
  7 48  1  1
  6 46  1  0
  6 47  1  0
  5 44  1  0
  5 45  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  8 49  1  0
 26 65  1  0
 26 66  1  0
 26 67  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       7.591   6.063  -0.287  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.539   4.625   0.202  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.958   3.692  -0.860  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.908   2.245  -0.363  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.319   1.315  -1.426  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.368  -0.166  -1.035  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.558  -0.553   0.212  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.851  -1.913   0.532  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.060  -0.453   0.160  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.289  -0.273  -0.925  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.813  -0.182  -0.909  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.166  -0.051  -1.936  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.320  -0.263   0.348  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.111  -0.157   0.499  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.682  -1.521   0.930  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.533  -2.564  -0.175  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.078  -1.438   1.242  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.426  -0.511   2.287  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.831  -0.984   3.634  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.997  -0.495   2.425  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.628  -0.007   1.212  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.036   1.288   1.185  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.769   1.575  -0.088  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.805   2.113   2.059  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.659  -1.844   2.785  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.164  -1.684   3.035  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.473  -2.901   1.714  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.047  -2.914   0.633  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.629  -3.876   2.161  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.441  -4.946   1.234  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.901   0.908   1.904  0.00  0.00           C+0
HETATM   32  O   UNK     0      -2.152   1.849   2.947  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.400   0.913   1.565  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.058   2.300   1.089  0.00  0.00           C+0
HETATM   35  H   UNK     0       8.218   6.152  -1.180  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.589   6.430  -0.533  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.010   6.713   0.488  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.931   4.577   1.113  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.551   4.300   0.470  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.567   3.748  -1.770  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.947   4.024  -1.127  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.303   2.203   0.549  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.919   1.912  -0.101  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.887   1.435  -2.358  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.292   1.621  -1.651  0.00  0.00           H+0
HETATM   46  H   UNK     0       6.043  -0.774  -1.889  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.415  -0.455  -0.873  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.908   0.040   1.063  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.537  -2.460  -0.209  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.588  -0.551   1.137  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.709  -0.189  -1.922  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.600   0.156  -0.434  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.133  -1.903   1.799  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.956  -3.521   0.149  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.084  -2.264  -1.073  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.514  -2.730  -0.441  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.253  -0.428   4.478  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.745  -0.862   3.679  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.010  -2.053   3.792  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.244   0.185   3.252  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.083   1.495  -0.935  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.603   0.877  -0.202  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.173   2.590  -0.053  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.235  -2.220   3.724  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.350  -0.965   3.839  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.609  -2.641   3.330  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.696  -1.342   2.141  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.148  -4.571   0.249  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.638  -5.585   1.613  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.356  -5.543   1.162  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.413   1.258   0.999  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.066   2.187   2.822  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.190   0.705   2.466  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.130   3.061   1.854  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.131   2.310   0.877  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.470   2.600   0.178  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1   38   39                                             
CONECT    3    4    2   40   41                                             
CONECT    4    5    3   42   43                                             
CONECT    5    6    4   44   45                                             
CONECT    6    7    5   46   47                                             
CONECT    7    9    6    8   48                                             
CONECT    8    7   49                                                       
CONECT    9   10    7   50                                                  
CONECT   10    9   11   51                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11                                                            
CONECT   13   14   11                                                       
CONECT   14   15   13   33   52                                             
CONECT   15   17   14   16   53                                             
CONECT   16   15   54   55   56                                             
CONECT   17   18   15                                                       
CONECT   18   17   20   31   19                                             
CONECT   19   18   57   58   59                                             
CONECT   20   21   18   25   60                                             
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22   61   62   63                                             
CONECT   24   22                                                            
CONECT   25   27   26   20   64                                             
CONECT   26   25   65   66   67                                             
CONECT   27   25   29   28                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   68   69   70                                             
CONECT   31   33   32   18   71                                             
CONECT   32   31   72                                                       
CONECT   33   31   14   34   73                                             
CONECT   34   33   74   75   76                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    6                                                            
CONECT   48    7                                                            
CONECT   49    8                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   20                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   26                                                            
CONECT   68   30                                                            
CONECT   69   30                                                            
CONECT   70   30                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   33                                                            
CONECT   74   34                                                            
CONECT   75   34                                                            
CONECT   76   34                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  152    0
END

RDKit          3D

76 76  0  0  0  0  0  0  0  0999 V2000
    7.5908    6.0633   -0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    4.6249    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9578    3.6922   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9078    2.2454   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3192    1.3150   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -0.1663   -1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -0.5531    0.2122 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8507   -1.9133    0.5318 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.4527    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -0.2730   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8127   -0.1819   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657   -0.0511   -1.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.2629    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.1571    0.4986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6816   -1.5206    0.9301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5334   -2.5640   -0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.4375    1.2422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257   -0.5112    2.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8310   -0.9840    3.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.4945    2.4250 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6281   -0.0071    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0360    1.2876    1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7689    1.5745   -0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8050    2.1126    2.0593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6593   -1.8437    2.7855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1643   -1.6843    3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -2.9010    1.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467   -2.9137    0.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -3.8763    2.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413   -4.9461    1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    0.9080    1.9036 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1521    1.8486    2.9472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.9129    1.5649 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0575    2.3001    1.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2180    6.1516   -1.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5891    6.4301   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0097    6.7127    0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9315    4.5769    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5514    4.2996    0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5671    3.7478   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    4.0239   -1.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027    2.2031    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9191    1.9122   -0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8872    1.4348   -2.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    1.6212   -1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426   -0.7741   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153   -0.4546   -0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    0.0401    1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5369   -2.4597   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5884   -0.5508    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092   -0.1885   -1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999    0.1555   -0.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1328   -1.9030    1.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555   -3.5206    0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838   -2.2640   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   -2.7303   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -0.4279    4.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.8620    3.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096   -2.0526    3.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441    0.1848    3.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0830    1.4954   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6028    0.8770   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728    2.5903   -0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2346   -2.2197    3.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3503   -0.9645    3.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6089   -2.6414    3.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6957   -1.3418    2.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1478   -4.5713    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -5.5846    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -5.5425    1.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    1.2579    0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659    2.1871    2.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    0.7047    2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1295    3.0609    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1315    2.3098    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4700    2.6000    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0
 31 33  1  0
  9  7  1  0
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  7  6  1  0
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  5  4  1  0
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  6 47  1  0
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  5 45  1  0
  4 42  1  0
  4 43  1  0
  3 40  1  0
  3 41  1  0
  2 38  1  0
  2 39  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
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 23 62  1  0
 23 63  1  0
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 19 58  1  0
 19 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
3-O-Acetylbotocinerate methyl ester	Generator

Chemical Formula

C₂₅H₄₂O₉

Average Mass

486.6020 Da

Monoisotopic Mass

486.28288 Da

IUPAC Name

(2S,3R,4S,5S,6S)-6-[(1S,2R)-1-(acetyloxy)-3-methoxy-2-methyl-3-oxopropyl]-5-hydroxy-2,4,6-trimethyloxan-3-yl (2E,4S)-4-hydroxydec-2-enoate

Traditional Name

(2S,3R,4S,5S,6S)-6-[(1S,2R)-1-(acetyloxy)-3-methoxy-2-methyl-3-oxopropyl]-5-hydroxy-2,4,6-trimethyloxan-3-yl (2E,4S)-4-hydroxydec-2-enoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C25H42O9/c1-8-9-10-11-12-19(27)13-14-20(28)33-21-15(2)22(29)25(6,34-17(21)4)23(32-18(5)26)16(3)24(30)31-7/h13-17,19,21-23,27,29H,8-12H2,1-7H3/b14-13+/t15-,16-,17+,19+,21-,22+,23+,25+/m1/s1

InChI Key

SZBRURWRIWFBQH-NORRBNSQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Botryotinia sp. SF-5275	JEOL database	Kim, M.-Y., et al, J. Antibiotics 65, 161 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty alcohol
Tricarboxylic acid or derivatives
Fatty acid ester
Oxane
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Methyl ester
Carboxylic acid ester
Secondary alcohol
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Organic oxide
Alcohol
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.59	ALOGPS
logP	3.46	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	128.59 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	124.81 m³·mol⁻¹	ChemAxon
Polarizability	53.14 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

29214679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

57337322

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kim, M.-Y., et al. (2012). Kim, M.-Y., et al, J. Antibiotics 65, 161 (2012). J. Antibiotics.

Showing NP-Card for 3-O-acetylbotcineric acid methyl ester (NP0041487)

MOL for NP0041487 (3-O-acetylbotcineric acid methyl ester)

3D MOL for NP0041487 (3-O-acetylbotcineric acid methyl ester)

3D SDF for NP0041487 (3-O-acetylbotcineric acid methyl ester)

3D-SDF for NP0041487 (3-O-acetylbotcineric acid methyl ester)

PDB for NP0041487 (3-O-acetylbotcineric acid methyl ester)

3D PDB for NP0041487 (3-O-acetylbotcineric acid methyl ester)

SMILES for NP0041487 (3-O-acetylbotcineric acid methyl ester)

INCHI for NP0041487 (3-O-acetylbotcineric acid methyl ester)

Structure for NP0041487 (3-O-acetylbotcineric acid methyl ester)

3D Structure for NP0041487 (3-O-acetylbotcineric acid methyl ester)