NP-MRD: Showing NP-Card for BE-31405 (NP0001563)

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Record Information

Version

2.0

Created at

2020-09-22 23:34:32 UTC

Updated at

2021-08-10 02:55:16 UTC

NP-MRD ID

NP0001563

Secondary Accession Numbers

None

Natural Product Identification

Common Name

BE-31405

Provided By

NPAtlas

Description

BE-31405 is found in Penicillium and Penicillium minioluteum F31405. BE-31405 was first documented in 1998 (PMID: 10048566). Based on a literature review very few articles have been published on (1R,2S,4R,5R,8R,9R,11R)-2-({[(1R,3S,5R,7S,8S,9S)-8-(acetyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.0³,⁷]Nonan-5-yl]oxy}methyl)-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0²,¹¹.0⁴,⁸]Tridec-12-ene-1-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117433D          

 74 80  0  0  0  0            999 V2000
    5.7434   -2.9716   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -1.5556    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737   -1.1378    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.6419   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.6918    0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5718    1.0997    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5035    0.5210    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.3781   -0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1215    1.1987   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.1981   -1.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7040    0.2489   -0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2970   -1.1294   -0.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6029   -2.0064    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547   -3.4685    0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1468   -4.0599   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -3.9483    1.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2867   -2.8662    1.9084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1217   -1.9077    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5187   -0.5171    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9398   -0.4194    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    0.1548    2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.1103    2.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5474    0.7726    1.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2046    2.1197    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    1.7903    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    2.7272    0.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1110    4.0421    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    3.0098   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.3474   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9606   -0.0127   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.9380   -1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.5275   -2.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    2.6314   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    2.5470    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4742    2.8556   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    1.6451   -1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4033    1.2622   -1.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1576    1.9353   -2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -3.3609   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -3.6421    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -3.1011   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.9705    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.8850    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.9678   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    2.2413   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.1270   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.4232   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.6755    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -3.8473    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -3.4351   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -4.4003   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -5.0008   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -4.9262    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -3.9045    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -3.3588    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -2.3488    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -2.4009   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.8372    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.8443    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.5791    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8768    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    3.0438    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    2.3588    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    4.8251    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    4.4018    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    3.8988    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    2.3125   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    4.0036   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    3.1815   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.4786   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    3.1877    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.6791   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    0.1594   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.8183   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36  5  1  0  0  0  0
 34  6  1  0  0  0  0
 37  8  1  0  0  0  0
 23 11  1  0  0  0  0
 29 11  1  0  0  0  0
 18 13  1  0  0  0  0
 29 19  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
  5 42  1  1  0  0  0
  6 43  1  1  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  1  0  0  0
 14 49  1  1  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  6  0  0  0
 20 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  1  0  0  0
 24 62  1  0  0  0  0
 26 63  1  1  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 32 70  1  0  0  0  0
 34 71  1  1  0  0  0
 36 72  1  6  0  0  0
 37 73  1  6  0  0  0
 38 74  1  0  0  0  0
M  END

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    5.7434   -2.9716   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -1.5556    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737   -1.1378    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.6419   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.6918    0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5718    1.0997    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5035    0.5210    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.3781   -0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1215    1.1987   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.1981   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.2489   -0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2970   -1.1294   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.0064    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547   -3.4685    0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1468   -4.0599   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -3.9483    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -2.8662    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.9077    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5187   -0.5171    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9398   -0.4194    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    0.1548    2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.1103    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.7726    1.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2046    2.1197    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    1.7903    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    2.7272    0.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1110    4.0421    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    3.0098   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.3474   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9606   -0.0127   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.9380   -1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.5275   -2.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    2.6314   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    2.5470    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4742    2.8556   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    1.6451   -1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4033    1.2622   -1.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1576    1.9353   -2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -3.3609   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -3.6421    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -3.1011   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.9705    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.8850    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.9678   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    2.2413   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.1270   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.4232   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.6755    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -3.8473    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -3.4351   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -4.4003   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -5.0008   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -4.9262    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -3.9045    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -3.3588    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -2.3488    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -2.4009   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.8372    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.8443    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.5791    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8768    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    3.0438    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    2.3588    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    4.8251    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    4.4018    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    3.8988    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    2.3125   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    4.0036   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    3.1815   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.4786   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    3.1877    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.6791   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    0.1594   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.8183   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  6
 30 31  2  0
 30 32  1  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36  5  1  0
 34  6  1  0
 37  8  1  0
 23 11  1  0
 29 11  1  0
 18 13  1  0
 29 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  1
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 14 49  1  1
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  6
 20 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  1
 24 62  1  0
 26 63  1  1
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 32 70  1  0
 34 71  1  1
 36 72  1  6
 37 73  1  6
 38 74  1  0
M  END


  Mrv1652306242117433D          

 74 80  0  0  0  0            999 V2000
    5.7434   -2.9716   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -1.5556    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737   -1.1378    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.6419   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.6918    0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5718    1.0997    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5035    0.5210    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.3781   -0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1215    1.1987   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.1981   -1.2571 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7040    0.2489   -0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2970   -1.1294   -0.5841 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6029   -2.0064    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547   -3.4685    0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1468   -4.0599   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -3.9483    1.6478 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2867   -2.8662    1.9084 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1217   -1.9077    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5187   -0.5171    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9398   -0.4194    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    0.1548    2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.1103    2.0273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5474    0.7726    1.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2046    2.1197    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    1.7903    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    2.7272    0.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1110    4.0421    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    3.0098   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.3474   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9606   -0.0127   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.9380   -1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.5275   -2.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    2.6314   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    2.5470    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4742    2.8556   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    1.6451   -1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4033    1.2622   -1.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1576    1.9353   -2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -3.3609   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -3.6421    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -3.1011   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.9705    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.8850    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.9678   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    2.2413   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.1270   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.4232   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.6755    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -3.8473    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -3.4351   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -4.4003   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -5.0008   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -4.9262    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -3.9045    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -3.3588    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -2.3488    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -2.4009   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.8372    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.8443    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.5791    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8768    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    3.0438    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    2.3588    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    4.8251    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    4.4018    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    3.8988    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    2.3125   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    4.0036   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    3.1815   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.4786   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    3.1877    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.6791   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    0.1594   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.8183   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36  5  1  0  0  0  0
 34  6  1  0  0  0  0
 37  8  1  0  0  0  0
 23 11  1  0  0  0  0
 29 11  1  0  0  0  0
 18 13  1  0  0  0  0
 29 19  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
  5 42  1  1  0  0  0
  6 43  1  1  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 48  1  1  0  0  0
 14 49  1  1  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 53  1  0  0  0  0
 16 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 18 57  1  6  0  0  0
 20 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  1  0  0  0
 24 62  1  0  0  0  0
 26 63  1  1  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 32 70  1  0  0  0  0
 34 71  1  1  0  0  0
 36 72  1  6  0  0  0
 37 73  1  6  0  0  0
 38 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001563

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]12C(=C([H])[C@@]3([H])C([H])([H])[C@]1(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]23C([H])([H])O[C@@]12O[C@]3([H])O[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])O1)[C@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H36O10/c1-12(2)18-7-15-8-25(10-29)17-6-5-13(3)16(17)9-26(15,27(18,25)24(32)33)11-34-28-22(31)20-19(35-14(4)30)21(37-28)23(36-20)38-28/h7,10,12-13,15-17,19-23,31H,5-6,8-9,11H2,1-4H3,(H,32,33)/t13-,15+,16-,17-,19+,20+,21+,22+,23+,25+,26+,27+,28-/m1/s1

> <INCHI_KEY>
ULHRLJDDVCQHQE-VKQDKTALSA-N

> <FORMULA>
C28H36O10

> <MOLECULAR_WEIGHT>
532.586

> <EXACT_MASS>
532.230847359

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
48.784166708782585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,4R,5R,8R,9R,11R)-2-({[(1R,3S,5R,7S,8S,9S)-8-(acetyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.0^{3,7}]nonan-5-yl]oxy}methyl)-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.434819649999998

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.417625145010906

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9850716876547625

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9338871403867857

> <JCHEM_POLAR_SURFACE_AREA>
137.82

> <JCHEM_REFRACTIVITY>
128.82209999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,4R,5R,8R,9R,11R)-2-({[(1R,3S,5R,7S,8S,9S)-8-(acetyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.0^{3,7}]nonan-5-yl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 74 80  0  0  0  0  0  0  0  0999 V2000
    5.7434   -2.9716   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -1.5556    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737   -1.1378    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.6419   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.6918    0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5718    1.0997    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5035    0.5210    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.3781   -0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1215    1.1987   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.1981   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.2489   -0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2970   -1.1294   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.0064    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547   -3.4685    0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1468   -4.0599   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -3.9483    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -2.8662    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.9077    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5187   -0.5171    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9398   -0.4194    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    0.1548    2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.1103    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.7726    1.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2046    2.1197    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    1.7903    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    2.7272    0.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1110    4.0421    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    3.0098   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.3474   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9606   -0.0127   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.9380   -1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.5275   -2.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    2.6314   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    2.5470    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4742    2.8556   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    1.6451   -1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4033    1.2622   -1.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1576    1.9353   -2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -3.3609   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -3.6421    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -3.1011   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.9705    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.8850    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.9678   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    2.2413   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.1270   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.4232   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.6755    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -3.8473    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -3.4351   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -4.4003   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -5.0008   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -4.9262    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -3.9045    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -3.3588    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -2.3488    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -2.4009   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.8372    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.8443    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.5791    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8768    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    3.0438    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    2.3588    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    4.8251    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    4.4018    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    3.8988    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    2.3125   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    4.0036   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    3.1815   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.4786   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    3.1877    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.6791   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    0.1594   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.8183   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  6
 30 31  2  0
 30 32  1  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36  5  1  0
 34  6  1  0
 37  8  1  0
 23 11  1  0
 29 11  1  0
 18 13  1  0
 29 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  1
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 14 49  1  1
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  6
 20 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  1
 24 62  1  0
 26 63  1  1
 27 64  1  0
 27 65  1  0
 27 66  1  0
 28 67  1  0
 28 68  1  0
 28 69  1  0
 32 70  1  0
 34 71  1  1
 36 72  1  6
 37 73  1  6
 38 74  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.743  -2.972  -0.374  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.784  -1.556   0.056  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.774  -1.138   0.735  0.00  0.00           O+0
HETATM    4  O   UNK     0       4.797  -0.642  -0.238  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.837   0.692   0.170  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.572   1.100   0.940  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.503   0.521   0.312  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.209   1.378  -0.744  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.121   1.199  -1.440  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.167   1.198  -1.257  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.704   0.249  -0.245  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.297  -1.129  -0.584  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.603  -2.006   0.571  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.455  -3.469   0.410  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.147  -4.060  -0.773  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.237  -3.948   1.648  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.287  -2.866   1.908  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.122  -1.908   0.762  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.519  -0.517   1.027  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.940  -0.419   1.460  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.173   0.155   2.510  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.586   0.110   2.027  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.547   0.773   1.131  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.205   2.120   0.847  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.337   1.790   0.249  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.473   2.727   0.084  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.111   4.042   0.734  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.873   3.010  -1.319  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.255   0.347  -0.192  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.961  -0.013  -1.359  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.851  -0.938  -1.296  0.00  0.00           O+0
HETATM   32  O   UNK     0      -2.812   0.528  -2.621  0.00  0.00           O+0
HETATM   33  O   UNK     0       2.272   2.631  -0.091  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.471   2.547   0.592  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.474   2.856  -0.314  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.650   1.645  -1.020  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.403   1.262  -1.715  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.158   1.935  -2.884  0.00  0.00           O+0
HETATM   39  H   UNK     0       4.717  -3.361  -0.484  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.270  -3.642   0.338  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.254  -3.101  -1.356  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.727   0.971   0.752  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.665   0.885   2.005  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.640   0.968  -2.295  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.621   2.241  -1.094  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.745  -1.127  -0.940  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.902  -1.423  -1.494  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.042  -1.676   1.440  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.585  -3.847   0.542  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.195  -3.435  -1.657  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.192  -4.400  -0.549  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.599  -5.001  -1.070  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.684  -4.926   1.479  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.539  -3.905   2.495  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.275  -3.359   1.868  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.143  -2.349   2.855  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.547  -2.401  -0.124  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.720  -0.837   0.871  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.177   0.844   2.613  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.146  -0.579   2.749  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.402   0.877   1.588  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.753   3.044   1.118  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.385   2.359   0.620  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.865   4.825   0.538  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.154   4.402   0.286  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.014   3.899   1.833  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.663   2.313  -1.704  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.420   4.004  -1.294  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.045   3.182  -2.018  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.474   0.479  -3.363  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.503   3.188   1.496  0.00  0.00           H+0
HETATM   72  H   UNK     0       5.546   1.679  -1.648  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.465   0.159  -1.947  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.206   1.818  -3.123  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   36   42                                             
CONECT    6    5    7   34   43                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   33   37                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   44   45                                             
CONECT   11   10   12   23   29                                             
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   18   48                                             
CONECT   14   13   15   16   49                                             
CONECT   15   14   50   51   52                                             
CONECT   16   14   17   53   54                                             
CONECT   17   16   18   55   56                                             
CONECT   18   17   19   13   57                                             
CONECT   19   18   20   22   29                                             
CONECT   20   19   21   58                                                  
CONECT   21   20                                                            
CONECT   22   19   23   59   60                                             
CONECT   23   22   24   11   61                                             
CONECT   24   23   25   62                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28   63                                             
CONECT   27   26   64   65   66                                             
CONECT   28   26   67   68   69                                             
CONECT   29   25   30   11   19                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   70                                                       
CONECT   33    8   34                                                       
CONECT   34   33   35    6   71                                             
CONECT   35   34   36                                                       
CONECT   36   35   37    5   72                                             
CONECT   37   36   38    8   73                                             
CONECT   38   37   74                                                       
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    5                                                            
CONECT   43    6                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   16                                                            
CONECT   54   16                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   20                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   26                                                            
CONECT   64   27                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   32                                                            
CONECT   71   34                                                            
CONECT   72   36                                                            
CONECT   73   37                                                            
CONECT   74   38                                                            
MASTER        0    0    0    0    0    0    0    0   74    0  160    0
END

RDKit          3D

74 80  0  0  0  0  0  0  0  0999 V2000
    5.7434   -2.9716   -0.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -1.5556    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7737   -1.1378    0.7351 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965   -0.6419   -0.2376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    0.6918    0.1695 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5718    1.0997    0.9402 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5035    0.5210    0.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2091    1.3781   -0.7437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1215    1.1987   -1.4402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    1.1981   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040    0.2489   -0.2453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2970   -1.1294   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6029   -2.0064    0.5707 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4547   -3.4685    0.4099 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1468   -4.0599   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -3.9483    1.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867   -2.8662    1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1217   -1.9077    0.7623 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5187   -0.5171    1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9398   -0.4194    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734    0.1548    2.5104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    0.1103    2.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.7726    1.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2046    2.1197    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374    1.7903    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4728    2.7272    0.0839 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1110    4.0421    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726    3.0098   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.3474   -0.1923 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9606   -0.0127   -1.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8511   -0.9380   -1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.5275   -2.6209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    2.6314   -0.0914 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    2.5470    0.5917 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4742    2.8556   -0.3140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503    1.6451   -1.0200 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4033    1.2622   -1.7153 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1576    1.9353   -2.8843 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7167   -3.3609   -0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2699   -3.6421    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2544   -3.1011   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273    0.9705    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    0.8850    2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    0.9678   -2.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    2.2413   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.1270   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9020   -1.4232   -1.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0418   -1.6755    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -3.8473    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950   -3.4351   -1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -4.4003   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -5.0008   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -4.9262    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -3.9045    2.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2748   -3.3588    1.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -2.3488    2.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5473   -2.4009   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7198   -0.8372    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    0.8443    2.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.5791    2.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.8768    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    3.0438    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3847    2.3588    0.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    4.8251    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537    4.4018    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0143    3.8988    1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    2.3125   -1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    4.0036   -1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0449    3.1815   -2.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    0.4786   -3.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    3.1877    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5461    1.6791   -1.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646    0.1594   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.8183   -3.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  6
  9 10  1  0
 11 10  1  6
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 20 21  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 25 29  1  0
 29 30  1  6
 30 31  2  0
 30 32  1  0
  8 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 36  5  1  0
 34  6  1  0
 37  8  1  0
 23 11  1  0
 29 11  1  0
 18 13  1  0
 29 19  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  5 42  1  1
  6 43  1  1
 10 44  1  0
 10 45  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  1
 14 49  1  1
 15 50  1  0
 15 51  1  0
 15 52  1  0
 16 53  1  0
 16 54  1  0
 17 55  1  0
 17 56  1  0
 18 57  1  6
 20 58  1  0
 22 59  1  0
 22 60  1  0
 23 61  1  1
 24 62  1  0
 26 63  1  1
 27 64  1  0
 27 65  1  0
 27 66  1  0
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 28 68  1  0
 28 69  1  0
 32 70  1  0
 34 71  1  1
 36 72  1  6
 37 73  1  6
 38 74  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,2S,4R,5R,8R,9R,11R)-2-({[(1R,3S,5R,7S,8S,9S)-8-(acetyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.0,]nonan-5-yl]oxy}methyl)-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0,.0,]tridec-12-ene-1-carboxylate	Generator

Chemical Formula

C₂₈H₃₆O₁₀

Average Mass

532.5860 Da

Monoisotopic Mass

532.23085 Da

IUPAC Name

(1R,2S,4R,5R,8R,9R,11R)-2-({[(1R,3S,5R,7S,8S,9S)-8-(acetyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.0^{3,7}]nonan-5-yl]oxy}methyl)-9-formyl-5-methyl-13-(propan-2-yl)tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

Traditional Name

(1R,2S,4R,5R,8R,9R,11R)-2-({[(1R,3S,5R,7S,8S,9S)-8-(acetyloxy)-9-hydroxy-2,4,6-trioxatricyclo[3.3.1.0^{3,7}]nonan-5-yl]oxy}methyl)-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]12C(=C([H])[C@@]3([H])C([H])([H])[C@]1(C([H])=O)[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@@]23C([H])([H])O[C@@]12O[C@]3([H])O[C@@]([H])([C@]([H])(OC(=O)C([H])([H])[H])[C@]3([H])O1)[C@]2([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C28H36O10/c1-12(2)18-7-15-8-25(10-29)17-6-5-13(3)16(17)9-26(15,27(18,25)24(32)33)11-34-28-22(31)20-19(35-14(4)30)21(37-28)23(36-20)38-28/h7,10,12-13,15-17,19-23,31H,5-6,8-9,11H2,1-4H3,(H,32,33)/t13-,15+,16-,17-,19+,20+,21+,22+,23+,25+,26+,27+,28-/m1/s1

InChI Key

ULHRLJDDVCQHQE-VKQDKTALSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium	NPAtlas	10048566
Penicillium minioluteum F31405	Fungi	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.58	ALOGPS
logP	2.43	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.99	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	128.82 m³·mol⁻¹	ChemAxon
Polarizability	48.78 Å³	ChemAxon
Number of Rings	7	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

NPAtlas ID

NPA005381

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15970168

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Okada H, Kamiya S, Shiina Y, Suwa H, Nagashima M, Nakajima S, Shimokawa H, Sugiyama E, Kondo H, Kojiri K, Suda H: BE-31405, a new antifungal antibiotic produced by Penicillium minioluteum. I. Description of producing organism, fermentation, isolation, physico-chemical and biological properties. J Antibiot (Tokyo). 1998 Dec;51(12):1081-6. doi: 10.7164/antibiotics.51.1081. [PubMed:10048566 ]

Showing NP-Card for BE-31405 (NP0001563)

MOL for NP0001563 (BE-31405)

3D MOL for NP0001563 (BE-31405)

3D SDF for NP0001563 (BE-31405)

3D-SDF for NP0001563 (BE-31405)

PDB for NP0001563 (BE-31405)

3D PDB for NP0001563 (BE-31405)

SMILES for NP0001563 (BE-31405)

INCHI for NP0001563 (BE-31405)

Structure for NP0001563 (BE-31405)

3D Structure for NP0001563 (BE-31405)