NP-MRD: Showing NP-Card for sclerotiotide H (NP0035354)

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Record Information

Version

2.0

Created at

2021-06-20 18:49:22 UTC

Updated at

2021-06-30 00:06:17 UTC

NP-MRD ID

NP0035354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

sclerotiotide H

Provided By

JEOL Database JEOL Logo

Description

SCLEROTIOTIDE I belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. sclerotiotide H is found in Aspergillus sclerotiorum PT06-1. sclerotiotide H was first documented in 2010 (Zheng, J., et al.). Based on a literature review very few articles have been published on SCLEROTIOTIDE I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120493D          

 71 71  0  0  0  0            999 V2000
    7.3557   -3.8702    4.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -4.0534    5.6122 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6438   -4.4520    6.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -2.7691    5.7991 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3440   -3.0296    6.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -2.3007    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.2992    4.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.8270    3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.8444    2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.4023    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.9241    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.3698    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.1577   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0868    1.2390   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5195    0.7470    0.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1451   -0.0626   -1.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5990   -1.4011   -1.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -2.1257   -2.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.2978   -2.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.4745   -3.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1255   -2.0220   -4.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.6762   -4.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -2.9586   -4.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -0.8036   -4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.0956   -4.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.5934   -3.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    1.7072   -4.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0119    1.3666   -5.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.0396   -3.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    0.9066   -2.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    1.3682   -2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    0.7657   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    1.1436   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -3.0718    5.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -3.6341    3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607   -4.7830    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -4.8687    5.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -5.2902    6.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -1.9618    6.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -3.5148    7.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -1.9214    3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -2.6674    5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.4701    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -2.2592    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    0.0570    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.6881   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    1.9018    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.8885   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.1902    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.6380    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.1945   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5219   -1.9266   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -0.4072   -3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -1.7552   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -1.6092   -5.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -3.1144   -4.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.0022   -5.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -3.7830   -4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -3.0945   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027    0.5511   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    1.8613   -4.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    1.2393   -5.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    0.4584   -6.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    2.1749   -6.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    2.9596   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    3.8307   -4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    3.3666   -3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.4482   -3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8747   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.1699   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0
 26 27  1  0  0  0  0
 20 22  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
  9  8  2  0  0  0  0
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  8  7  1  0  0  0  0
 14 13  1  0  0  0  0
  7  6  2  0  0  0  0
 16 17  1  0  0  0  0
 32 33  2  0  0  0  0
 13 32  1  0  0  0  0
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 30 26  1  0  0  0  0
  6  4  1  0  0  0  0
 18 19  2  0  0  0  0
 27 28  1  0  0  0  0
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 27 29  1  0  0  0  0
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 22 23  1  0  0  0  0
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  4  5  1  0  0  0  0
 13 12  1  0  0  0  0
  4  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 15 49  1  0  0  0  0
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 17 53  1  0  0  0  0
 26 61  1  1  0  0  0
 20 54  1  1  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 13 46  1  6  0  0  0
 12 45  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 27 62  1  6  0  0  0
  9 44  1  0  0  0  0
  8 43  1  0  0  0  0
  7 42  1  0  0  0  0
  6 41  1  0  0  0  0
  4 39  1  1  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
  5 40  1  0  0  0  0
  2 37  1  6  0  0  0
  3 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END

     RDKit          3D

 71 71  0  0  0  0  0  0  0  0999 V2000
    7.3557   -3.8702    4.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -4.0534    5.6122 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6438   -4.4520    6.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -2.7691    5.7991 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3440   -3.0296    6.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -2.3007    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.2992    4.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.8270    3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.8444    2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.4023    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.9241    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.3698    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.1577   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0868    1.2390   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.7470    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1417   -2.1257   -2.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0183   -1.4745   -3.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1255   -2.0220   -4.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.6762   -4.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -2.9586   -4.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -0.8036   -4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.0956   -4.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.5934   -3.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    1.7072   -4.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1900    1.9018    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 36  1  0
M  END


  Mrv1652306202120493D          

 71 71  0  0  0  0            999 V2000
    7.3557   -3.8702    4.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -4.0534    5.6122 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6438   -4.4520    6.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -2.7691    5.7991 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3440   -3.0296    6.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -2.3007    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.2992    4.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.8270    3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.8444    2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.4023    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.9241    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.3698    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.1577   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0868    1.2390   -0.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5195    0.7470    0.0374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1451   -0.0626   -1.1021 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5990   -1.4011   -1.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -2.1257   -2.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.2978   -2.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.4745   -3.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1255   -2.0220   -4.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.6762   -4.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -2.9586   -4.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -0.8036   -4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.0956   -4.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.5934   -3.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    1.7072   -4.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0119    1.3666   -5.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.0396   -3.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    0.9066   -2.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    1.3682   -2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    0.7657   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    1.1436   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -3.0718    5.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -3.6341    3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607   -4.7830    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -4.8687    5.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -5.2902    6.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -1.9618    6.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -3.5148    7.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -1.9214    3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -2.6674    5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.4701    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -2.2592    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    0.0570    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.6881   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    1.9018    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.8885   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.1902    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.6380    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.1945   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.4813   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -1.9266   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -0.4072   -3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -1.7552   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -1.6092   -5.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -3.1144   -4.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.0022   -5.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -3.7830   -4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -3.0945   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027    0.5511   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    1.8613   -4.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    1.2393   -5.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    0.4584   -6.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    2.1749   -6.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    2.9596   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    3.8307   -4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    3.3666   -3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.4482   -3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8747   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.1699   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0  0  0  0
 26 27  1  0  0  0  0
 20 22  1  0  0  0  0
 12 10  1  0  0  0  0
 10  9  1  0  0  0  0
 15 14  1  0  0  0  0
  9  8  2  0  0  0  0
 15 16  1  0  0  0  0
  8  7  1  0  0  0  0
 14 13  1  0  0  0  0
  7  6  2  0  0  0  0
 16 17  1  0  0  0  0
 32 33  2  0  0  0  0
 13 32  1  0  0  0  0
 10 11  2  0  0  0  0
 30 26  1  0  0  0  0
  6  4  1  0  0  0  0
 18 19  2  0  0  0  0
 27 28  1  0  0  0  0
 26 24  1  0  0  0  0
 27 29  1  0  0  0  0
 24 25  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
  4  5  1  0  0  0  0
 13 12  1  0  0  0  0
  4  2  1  0  0  0  0
 18 17  1  0  0  0  0
  2  3  1  0  0  0  0
 20 21  1  0  0  0  0
  2  1  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 53  1  0  0  0  0
 26 61  1  1  0  0  0
 20 54  1  1  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 13 46  1  6  0  0  0
 12 45  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 27 62  1  6  0  0  0
  9 44  1  0  0  0  0
  8 43  1  0  0  0  0
  7 42  1  0  0  0  0
  6 41  1  0  0  0  0
  4 39  1  1  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
 28 65  1  0  0  0  0
 29 66  1  0  0  0  0
 29 67  1  0  0  0  0
 29 68  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
  5 40  1  0  0  0  0
  2 37  1  6  0  0  0
  3 38  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035354

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H38N4O6/c1-14(2)20-23(33)26(5)15(3)21(31)24-13-9-10-17(22(32)27(20)6)25-19(30)12-8-7-11-18(29)16(4)28/h7-8,11-12,14-18,20,28-29H,9-10,13H2,1-6H3,(H,24,31)(H,25,30)/b11-7+,12-8+/t15-,16+,17-,18+,20-/m0/s1

> <INCHI_KEY>
DMCVGIKLKNPCAA-JNPMBWLGSA-N

> <FORMULA>
C23H38N4O6

> <MOLECULAR_WEIGHT>
466.579

> <EXACT_MASS>
466.27913496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
50.501758792091124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6R,7R)-6,7-dihydroxy-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-(propan-2-yl)-1,4,7-triazacyclododecan-9-yl]octa-2,4-dienamide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.8567197886666662

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.791490808439807

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.236408289739646

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4151216337566138

> <JCHEM_POLAR_SURFACE_AREA>
139.28

> <JCHEM_REFRACTIVITY>
125.63199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6R,7R)-6,7-dihydroxy-N-[(3S,6S,9S)-6-isopropyl-3,4,7-trimethyl-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]octa-2,4-dienamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 71  0  0  0  0  0  0  0  0999 V2000
    7.3557   -3.8702    4.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -4.0534    5.6122 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6438   -4.4520    6.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3210   -2.7691    5.7991 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3440   -3.0296    6.8142 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -2.3007    4.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -2.2992    4.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -1.8270    3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.8444    2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.4023    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.9241    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.3698    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.1577   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0868    1.2390   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.7470    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451   -0.0626   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.4011   -1.2021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1417   -2.1257   -2.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8132   -3.2978   -2.0668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -1.4745   -3.6561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1255   -2.0220   -4.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -1.6762   -4.1919 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -2.9586   -4.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386   -0.8036   -4.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -1.0956   -4.4407 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.5934   -3.3572 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261    1.7072   -4.4361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0119    1.3666   -5.5123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6228    3.0396   -3.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    0.9066   -2.3992 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5975    1.3682   -2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    0.7657   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    1.1436   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0124   -3.0718    5.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0449   -3.6341    3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9607   -4.7830    4.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238   -4.8687    5.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252   -5.2902    6.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9537   -1.9618    6.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -3.5148    7.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -1.9214    3.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -2.6674    5.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283   -1.4701    2.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -2.2592    3.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2385    0.0570    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6957   -0.6881   -0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900    1.9018    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1061    1.8885   -1.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5711    0.1902    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437    1.6380    0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.1945   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    0.4813   -2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -1.9266   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -0.4072   -3.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1101   -1.7552   -4.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -1.6092   -5.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0953   -3.1144   -4.6305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0832   -3.0022   -5.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3271   -3.7830   -4.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -3.0945   -5.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027    0.5511   -2.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756    1.8613   -4.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    1.2393   -5.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546    0.4584   -6.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0748    2.1749   -6.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    2.9596   -3.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547    3.8307   -4.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3489    3.3666   -3.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376    2.4482   -3.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206    0.8747   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    1.1699   -2.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 20  1  0
 26 27  1  0
 20 22  1  0
 12 10  1  0
 10  9  1  0
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  9  8  2  0
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  8  7  1  0
 14 13  1  0
  7  6  2  0
 16 17  1  0
 32 33  2  0
 13 32  1  0
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 30 26  1  0
  6  4  1  0
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  1 36  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       7.356  -3.870   4.684  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.163  -4.053   5.612  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.644  -4.452   6.909  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.321  -2.769   5.799  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.344  -3.030   6.814  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.645  -2.301   4.537  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.322  -2.299   4.306  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.740  -1.827   3.070  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.417  -1.844   2.844  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.785  -1.402   1.577  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.259  -1.924   1.201  0.00  0.00           O+0
HETATM   12  N   UNK     0       1.407  -0.370   0.937  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.997   0.158  -0.364  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.087   1.239  -0.215  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.520   0.747   0.037  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.145  -0.063  -1.102  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.599  -1.401  -1.202  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.142  -2.126  -2.262  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.813  -3.298  -2.067  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.018  -1.474  -3.656  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.126  -2.022  -4.557  0.00  0.00           C+0
HETATM   22  N   UNK     0       0.357  -1.676  -4.192  0.00  0.00           N+0
HETATM   23  C   UNK     0       0.637  -2.959  -4.841  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.439  -0.804  -4.018  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.563  -1.096  -4.441  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.210   0.593  -3.357  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.026   1.707  -4.436  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.012   1.367  -5.512  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.623   3.040  -3.788  0.00  0.00           C+0
HETATM   30  N   UNK     0       2.323   0.907  -2.399  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.598   1.368  -2.950  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.263   0.766  -1.012  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.186   1.144  -0.278  0.00  0.00           O+0
HETATM   34  H   UNK     0       8.012  -3.072   5.046  0.00  0.00           H+0
HETATM   35  H   UNK     0       7.045  -3.634   3.663  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.961  -4.783   4.654  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.524  -4.869   5.253  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.125  -5.290   6.789  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.954  -1.962   6.186  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.840  -3.515   7.503  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.316  -1.921   3.770  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.644  -2.667   5.076  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.428  -1.470   2.308  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.721  -2.259   3.565  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.239   0.057   1.335  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.696  -0.688  -0.976  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.190   1.902   0.617  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.106   1.889  -1.096  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.571   0.190   0.978  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.144   1.638   0.186  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.213  -0.195  -0.894  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.069   0.481  -2.044  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.522  -1.927  -0.325  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.190  -0.407  -3.585  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.110  -1.755  -4.157  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.045  -1.609  -5.568  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.095  -3.114  -4.630  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.083  -3.002  -5.783  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.327  -3.783  -4.196  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.697  -3.095  -5.071  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.303   0.551  -2.768  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.976   1.861  -4.963  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.010   1.239  -5.084  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.255   0.458  -6.060  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.075   2.175  -6.250  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.354   2.960  -3.300  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.555   3.831  -4.543  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.349   3.367  -3.039  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.538   2.448  -3.110  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.821   0.875  -3.897  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.427   1.170  -2.265  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    4    3    1   37                                             
CONECT    3    2   38                                                       
CONECT    4    6    5    2   39                                             
CONECT    5    4   40                                                       
CONECT    6    7    4   41                                                  
CONECT    7    8    6   42                                                  
CONECT    8    9    7   43                                                  
CONECT    9   10    8   44                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13   45                                                  
CONECT   13   14   32   12   46                                             
CONECT   14   15   13   47   48                                             
CONECT   15   14   16   49   50                                             
CONECT   16   15   17   51   52                                             
CONECT   17   16   18   53                                                  
CONECT   18   20   19   17                                                  
CONECT   19   18                                                            
CONECT   20   18   22   21   54                                             
CONECT   21   20   55   56   57                                             
CONECT   22   20   23   24                                                  
CONECT   23   22   58   59   60                                             
CONECT   24   26   25   22                                                  
CONECT   25   24                                                            
CONECT   26   27   30   24   61                                             
CONECT   27   26   28   29   62                                             
CONECT   28   27   63   64   65                                             
CONECT   29   27   66   67   68                                             
CONECT   30   26   31   32                                                  
CONECT   31   30   69   70   71                                             
CONECT   32   33   13   30                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   15                                                            
CONECT   50   15                                                            
CONECT   51   16                                                            
CONECT   52   16                                                            
CONECT   53   17                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   23                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   28                                                            
CONECT   66   29                                                            
CONECT   67   29                                                            
CONECT   68   29                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   31                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END

RDKit          3D

71 71  0  0  0  0  0  0  0  0999 V2000
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    2.7395   -1.8270    3.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172   -1.8444    2.8436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7850   -1.4023    1.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2587   -1.9241    1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4072   -0.3698    0.9372 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967    0.1577   -0.3635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0868    1.2390   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5195    0.7470    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1255   -2.0220   -4.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5975    1.3682   -2.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2628    0.7657   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    1.1436   -0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8206    0.8747   -3.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
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  9  8  2  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₃₈N₄O₆

Average Mass

466.5790 Da

Monoisotopic Mass

466.27913 Da

IUPAC Name

(2E,4E,6R,7R)-6,7-dihydroxy-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-(propan-2-yl)-1,4,7-triazacyclododecan-9-yl]octa-2,4-dienamide

Traditional Name

(2E,4E,6R,7R)-6,7-dihydroxy-N-[(3S,6S,9S)-6-isopropyl-3,4,7-trimethyl-2,5,8-trioxo-1,4,7-triazacyclododecan-9-yl]octa-2,4-dienamide

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)N([H])[C@]1([H])C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N(C([H])([H])[H])[C@]([H])(C(=O)N([H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H38N4O6/c1-14(2)20-23(33)26(5)15(3)21(31)24-13-9-10-17(22(32)27(20)6)25-19(30)12-8-7-11-18(29)16(4)28/h7-8,11-12,14-18,20,28-29H,9-10,13H2,1-6H3,(H,24,31)(H,25,30)/b11-7+,12-8+/t15-,16+,17-,18+,20-/m0/s1

InChI Key

DMCVGIKLKNPCAA-JNPMBWLGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus sclerotiorum PT06-1	JEOL database	Zheng, J., et al, J. Nat. Prod. 73, 1133 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
N-acyl-amine
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Secondary alcohol
Secondary carboxylic acid amide
Tertiary amine
1,2-diol
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Amine
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.58	ALOGPS
logP	-0.86	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	13.24	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	125.63 m³·mol⁻¹	ChemAxon
Polarizability	50.5 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

25033353

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46906559

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng, J., et al. (2010). Zheng, J., et al, J. Nat. Prod. 73, 1133 (2010). J. Nat. Prod..

Showing NP-Card for sclerotiotide H (NP0035354)

MOL for NP0035354 (sclerotiotide H)

3D MOL for NP0035354 (sclerotiotide H)

3D SDF for NP0035354 (sclerotiotide H)

3D-SDF for NP0035354 (sclerotiotide H)

PDB for NP0035354 (sclerotiotide H)

3D PDB for NP0035354 (sclerotiotide H)

SMILES for NP0035354 (sclerotiotide H)

INCHI for NP0035354 (sclerotiotide H)

Structure for NP0035354 (sclerotiotide H)

3D Structure for NP0035354 (sclerotiotide H)