NP-MRD: Showing NP-Card for Hygrocin F (NP0012476)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-05 21:51:34 UTC

Updated at

2021-07-15 17:11:52 UTC

NP-MRD ID

NP0012476

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hygrocin F

Provided By

NPAtlas

Description

Hygrocin F is found in Streptomyces sp. LZ35. Hygrocin F was first documented in 2013 (PMID: 24490633).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

 70 73  0  0  0  0            999 V2000
    4.7164   -2.5921   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -2.8251   -1.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5159   -1.6245   -1.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1726   -1.6221    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -0.5823    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.7923    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3261    1.2447    0.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    2.6931    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.5194    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.4383   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    2.6997   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.5118   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    3.2504    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    4.3249    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    2.8254    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    2.6342    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.5829    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    2.3413   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9064    3.1646   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    4.1926   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    2.4489   -2.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.2357   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    0.4725   -3.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.6789   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -1.3870   -3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.0776   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.1953   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.3685    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.4013    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.6286    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -2.2698    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -3.2955    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.1340   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -3.2518   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -4.4341   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.2110   -2.0728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4530   -1.8701   -2.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3424    0.9679   -0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6653    0.9190   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -2.8961    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.5672   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -3.2588   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -2.9182   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -3.6850   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.7944   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.5228    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.8300    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.3245    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.3793   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    3.4152    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    2.7957    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    2.8760    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.5497    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    3.4265    3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.6564    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.6708    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    2.5789    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    2.5374   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    2.7644   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.6572   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    0.3295    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.2373    3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.1729    3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.6450    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -4.0206    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.0562   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -3.4057   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.8865   -3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.0292   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.1542    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37  3  1  0  0  0  0
 38 18  1  0  0  0  0
 38 22  1  0  0  0  0
 33 26  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  1  0  0  0
  7 49  1  6  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  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
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 28 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 32 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 39 70  1  0  0  0  0
M  END

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    4.7164   -2.5921   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -2.8251   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.6245   -1.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1726   -1.6221    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -0.5823    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.7923    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3261    1.2447    0.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    2.6931    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.5194    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.4383   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    2.6997   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.5118   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    3.2504    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    4.3249    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    2.8254    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    2.6342    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.5829    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    2.3413   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9064    3.1646   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    4.1926   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    2.4489   -2.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.2357   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    0.4725   -3.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.6789   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -1.3870   -3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.0776   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.1953   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.3685    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.4013    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.6286    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -2.2698    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -3.2955    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.1340   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -3.2518   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -4.4341   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.2110   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.8701   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.9679   -0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6653    0.9190   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -2.8961    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.5672   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -3.2588   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -2.9182   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -3.6850   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.7944   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.5228    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.8300    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.3245    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.3793   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    3.4152    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    2.7957    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    2.8760    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.5497    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    3.4265    3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.6564    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.6708    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    2.5789    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    2.5374   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    2.7644   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.6572   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    0.3295    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.2373    3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.1729    3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.6450    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -4.0206    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.0562   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -3.4057   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.8865   -3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.0292   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.1542    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  1
 37  3  1  0
 38 18  1  0
 38 22  1  0
 33 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  0
  5 47  1  0
  6 48  1  1
  7 49  1  6
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  6
 21 59  1  0
 23 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 39 70  1  0
M  END


  Mrv1652306242117083D          

 70 73  0  0  0  0            999 V2000
    4.7164   -2.5921   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -2.8251   -1.2631 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5159   -1.6245   -1.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1726   -1.6221    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -0.5823    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.7923    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3261    1.2447    0.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    2.6931    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.5194    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.4383   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    2.6997   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.5118   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    3.2504    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    4.3249    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    2.8254    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    2.6342    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.5829    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    2.3413   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9064    3.1646   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    4.1926   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    2.4489   -2.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.2357   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    0.4725   -3.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.6789   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -1.3870   -3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.0776   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.1953   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.3685    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.4013    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.6286    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -2.2698    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -3.2955    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.1340   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -3.2518   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -4.4341   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.2110   -2.0728 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4530   -1.8701   -2.1213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3424    0.9679   -0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6653    0.9190   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -2.8961    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.5672   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -3.2588   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -2.9182   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -3.6850   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.7944   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.5228    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.8300    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.3245    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.3793   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    3.4152    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    2.7957    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    2.8760    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.5497    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    3.4265    3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.6564    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.6708    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    2.5789    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    2.5374   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    2.7644   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.6572   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    0.3295    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.2373    3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.1729    3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.6450    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -4.0206    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.0562   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -3.4057   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.8865   -3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.0292   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.1542    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  7  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  1  0  0  0
 37  3  1  0  0  0  0
 38 18  1  0  0  0  0
 38 22  1  0  0  0  0
 33 26  1  0  0  0  0
  1 40  1  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 45  1  6  0  0  0
  4 46  1  0  0  0  0
  5 47  1  0  0  0  0
  6 48  1  1  0  0  0
  7 49  1  6  0  0  0
  8 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 53  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
 17 57  1  0  0  0  0
 18 58  1  6  0  0  0
 21 59  1  0  0  0  0
 23 60  1  0  0  0  0
 28 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 32 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 39 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012476

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])[C@]1(O[H])C(N([H])C(=O)[C@@]1([H])\C([H])=C(/C(=O)C(=O)O[C@@]([H])(\C([H])=C([H])/[C@@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])[H])=C([H])C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H31NO9/c1-5-16-6-8-19(32)24-23-17(10-13(2)25(24)34)29(38)18(27(36)30-22(29)12-20(23)33)11-14(3)26(35)28(37)39-21(9-7-16)15(4)31/h7,9-12,15-16,18,21,31,34,38H,5-6,8H2,1-4H3,(H,30,36)/b9-7-,14-11-/t15-,16+,18-,21+,29-/m1/s1

> <INCHI_KEY>
WXYOJFGZCRSXDT-URTOYQJUSA-N

> <FORMULA>
C29H31NO9

> <MOLECULAR_WEIGHT>
537.565

> <EXACT_MASS>
537.199881582

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.48311490631466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9S,10Z,16Z,18S,25S)-9-ethyl-4,25-dihydroxy-12-[(1R)-1-hydroxyethyl]-3,16-dimethyl-13-oxa-20-azatetracyclo[16.6.1.0^{5,24}.0^{21,25}]pentacosa-1(24),2,4,10,16,21-hexaene-6,14,15,19,23-pentone

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.040702888666665

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.231477859693587

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859063286274493

> <JCHEM_PKA_STRONGEST_BASIC>
-3.049297226443926

> <JCHEM_POLAR_SURFACE_AREA>
167.29999999999998

> <JCHEM_REFRACTIVITY>
143.42909999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,10Z,16Z,18S,25S)-9-ethyl-4,25-dihydroxy-12-[(1R)-1-hydroxyethyl]-3,16-dimethyl-13-oxa-20-azatetracyclo[16.6.1.0^{5,24}.0^{21,25}]pentacosa-1(24),2,4,10,16,21-hexaene-6,14,15,19,23-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 73  0  0  0  0  0  0  0  0999 V2000
    4.7164   -2.5921   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -2.8251   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.6245   -1.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1726   -1.6221    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -0.5823    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.7923    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3261    1.2447    0.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    2.6931    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.5194    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.4383   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    2.6997   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.5118   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    3.2504    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    4.3249    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    2.8254    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    2.6342    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.5829    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    2.3413   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9064    3.1646   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    4.1926   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    2.4489   -2.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.2357   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    0.4725   -3.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.6789   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -1.3870   -3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.0776   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.1953   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.3685    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.4013    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.6286    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -2.2698    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -3.2955    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.1340   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -3.2518   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -4.4341   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.2110   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.8701   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.9679   -0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6653    0.9190   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -2.8961    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.5672   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -3.2588   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -2.9182   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -3.6850   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.7944   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.5228    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.8300    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.3245    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.3793   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    3.4152    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    2.7957    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    2.8760    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.5497    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    3.4265    3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.6564    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.6708    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    2.5789    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    2.5374   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    2.7644   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.6572   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    0.3295    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.2373    3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.1729    3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.6450    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -4.0206    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.0562   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -3.4057   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.8865   -3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.0292   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.1542    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  1
 37  3  1  0
 38 18  1  0
 38 22  1  0
 33 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  0
  5 47  1  0
  6 48  1  1
  7 49  1  6
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  6
 21 59  1  0
 23 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 39 70  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       4.716  -2.592  -0.383  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.486  -2.825  -1.263  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.516  -1.625  -1.111  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.173  -1.622   0.291  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.666  -0.582   0.885  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.927   0.792   0.525  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.326   1.245   0.261  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.483   2.693   0.802  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.184   0.519   1.076  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.948   1.438  -0.271  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.431   2.700  -0.127  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.634   3.512  -1.120  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.306   3.250   0.975  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.242   4.325   1.475  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.524   2.825   1.609  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.515   2.634   3.115  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.686   2.583   1.029  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.794   2.341  -0.377  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.906   3.165  -1.022  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.463   4.193  -0.620  0.00  0.00           O+0
HETATM   21  N   UNK     0      -4.174   2.449  -2.250  0.00  0.00           N+0
HETATM   22  C   UNK     0      -3.441   1.236  -2.210  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.879   0.473  -3.083  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.107  -0.679  -2.647  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.570  -1.387  -3.569  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.908  -1.078  -1.224  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.574  -0.195  -0.351  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.574  -0.369   1.046  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.924  -1.401   1.610  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.892  -1.629   3.093  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.265  -2.270   0.744  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.629  -3.296   1.428  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.238  -2.134  -0.678  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.431  -3.252  -1.169  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.745  -4.434  -0.819  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.774  -3.211  -2.073  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.453  -1.870  -2.121  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.342   0.968  -0.751  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.665   0.919  -0.278  0.00  0.00           O+0
HETATM   40  H   UNK     0       4.508  -2.896   0.666  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.114  -1.567  -0.493  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.538  -3.259  -0.729  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.825  -2.918  -2.277  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.975  -3.685  -0.799  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.209  -0.794  -1.421  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.325  -2.523   0.941  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.983  -0.830   1.738  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.741   1.325   1.540  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.628   1.379  -0.770  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.117   3.415   0.044  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.847   2.796   1.706  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.547   2.876   1.054  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.125   0.550   0.807  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.891   3.426   3.529  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.069   1.656   3.395  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.528   2.671   3.533  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.600   2.579   1.644  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.856   2.537  -0.940  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.792   2.764  -3.036  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.961   0.657  -4.149  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.122   0.330   1.706  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.997  -2.237   3.366  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.822  -2.173   3.383  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.878  -0.645   3.575  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.073  -4.021   1.108  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.423  -4.056  -1.949  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.273  -3.406  -3.081  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.991  -1.887  -3.121  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.728  -1.029  -2.090  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.717   1.154   0.673  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    1    3   43   44                                             
CONECT    3    2    4   37   45                                             
CONECT    4    3    5   46                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7   10   48                                             
CONECT    7    6    8    9   49                                             
CONECT    8    7   50   51   52                                             
CONECT    9    7   53                                                       
CONECT   10    6   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15   54   55   56                                             
CONECT   17   15   18   57                                                  
CONECT   18   17   19   38   58                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   59                                                  
CONECT   22   21   23   38                                                  
CONECT   23   22   24   60                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28   38                                                  
CONECT   28   27   29   61                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   62   63   64                                             
CONECT   31   29   32   33                                                  
CONECT   32   31   65                                                       
CONECT   33   31   34   26                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   66   67                                             
CONECT   37   36    3   68   69                                             
CONECT   38   27   39   18   22                                             
CONECT   39   38   70                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51    8                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   21                                                            
CONECT   60   23                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   37                                                            
CONECT   69   37                                                            
CONECT   70   39                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  146    0
END

RDKit          3D

70 73  0  0  0  0  0  0  0  0999 V2000
    4.7164   -2.5921   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864   -2.8251   -1.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5159   -1.6245   -1.1113 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1726   -1.6221    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664   -0.5823    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9273    0.7923    0.5254 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3261    1.2447    0.2610 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4830    2.6931    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    0.5194    1.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    1.4383   -0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306    2.6997   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336    3.5118   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    3.2504    0.9748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    4.3249    1.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5238    2.8254    1.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148    2.6342    3.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    2.5829    1.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941    2.3413   -0.3769 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9064    3.1646   -1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4625    4.1926   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1738    2.4489   -2.2503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4414    1.2357   -2.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8787    0.4725   -3.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074   -0.6789   -2.6465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701   -1.3870   -3.5687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.0776   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.1953   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5736   -0.3685    1.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237   -1.4013    1.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922   -1.6286    3.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -2.2698    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285   -3.2955    1.4276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2382   -2.1340   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -3.2518   -1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7453   -4.4341   -0.8186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -3.2110   -2.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -1.8701   -2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    0.9679   -0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6653    0.9190   -0.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5083   -2.8961    0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -1.5672   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -3.2588   -0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248   -2.9182   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752   -3.6850   -0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087   -0.7944   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.5228    0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.8300    1.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7410    1.3245    1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    1.3793   -0.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1169    3.4152    0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    2.7957    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5469    2.8760    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1253    0.5497    0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909    3.4265    3.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.6564    3.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281    2.6708    3.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6005    2.5789    1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    2.5374   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7917    2.7644   -3.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9609    0.6572   -4.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    0.3295    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9970   -2.2373    3.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222   -2.1729    3.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.6450    3.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725   -4.0206    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -4.0562   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726   -3.4057   -3.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906   -1.8865   -3.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -1.0292   -2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7168    1.1542    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 27 38  1  0
 38 39  1  1
 37  3  1  0
 38 18  1  0
 38 22  1  0
 33 26  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  2 43  1  0
  2 44  1  0
  3 45  1  6
  4 46  1  0
  5 47  1  0
  6 48  1  1
  7 49  1  6
  8 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
 16 54  1  0
 16 55  1  0
 16 56  1  0
 17 57  1  0
 18 58  1  6
 21 59  1  0
 23 60  1  0
 28 61  1  0
 30 62  1  0
 30 63  1  0
 30 64  1  0
 32 65  1  0
 36 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 39 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₁NO₉

Average Mass

537.5650 Da

Monoisotopic Mass

537.19988 Da

IUPAC Name

(9S,10Z,16Z,18S,25S)-9-ethyl-4,25-dihydroxy-12-[(1R)-1-hydroxyethyl]-3,16-dimethyl-13-oxa-20-azatetracyclo[16.6.1.0^{5,24}.0^{21,25}]pentacosa-1(24),2,4,10,16,21-hexaene-6,14,15,19,23-pentone

Traditional Name

(9S,10Z,16Z,18S,25S)-9-ethyl-4,25-dihydroxy-12-[(1R)-1-hydroxyethyl]-3,16-dimethyl-13-oxa-20-azatetracyclo[16.6.1.0^{5,24}.0^{21,25}]pentacosa-1(24),2,4,10,16,21-hexaene-6,14,15,19,23-pentone

CAS Registry Number

Not Available

SMILES

CCC1CCC(=O)C2=C3C(=O)C=C4NC(=O)C(\C=C(C)/C(=O)C(=O)OC(\C=C/1)C(C)O)C4(O)C3=CC(C)=C2O

InChI Identifier

InChI=1S/C29H31NO9/c1-5-16-6-8-19(32)24-23-17(10-13(2)25(24)34)29(38)18(27(36)30-22(29)12-20(23)33)11-14(3)26(35)28(37)39-21(9-7-16)15(4)31/h7,9-12,15-16,18,21,31,34,38H,5-6,8H2,1-4H3,(H,30,36)/b9-7-,14-11-

InChI Key

WXYOJFGZCRSXDT-URTOYQJUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Streptomyces sp. LZ35	NPAtlas	24490633

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	2.23	ALOGPS
logP	3.04	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	167.3 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	143.43 m³·mol⁻¹	ChemAxon
Polarizability	53.48 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Lu C, Li Y, Deng J, Li S, Shen Y, Wang H, Shen Y: Hygrocins C-G, cytotoxic naphthoquinone ansamycins from gdmAI-disrupted Streptomyces sp. LZ35. J Nat Prod. 2013 Dec 27;76(12):2175-9. doi: 10.1021/np400474s. Epub 2013 Nov 18. [PubMed:24490633 ]

Showing NP-Card for Hygrocin F (NP0012476)

MOL for NP0012476 (Hygrocin F)

3D MOL for NP0012476 (Hygrocin F)

3D SDF for NP0012476 (Hygrocin F)

3D-SDF for NP0012476 (Hygrocin F)

PDB for NP0012476 (Hygrocin F)

3D PDB for NP0012476 (Hygrocin F)

SMILES for NP0012476 (Hygrocin F)

INCHI for NP0012476 (Hygrocin F)

Structure for NP0012476 (Hygrocin F)

3D Structure for NP0012476 (Hygrocin F)