NP-MRD: Showing NP-Card for YM-47522 (NP0023142)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 08:15:37 UTC

Updated at

2021-07-15 17:40:57 UTC

NP-MRD ID

NP0023142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

YM-47522

Provided By

NPAtlas

Description

YM-47522 is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. YM-47522 is found in Bacillus and Bacillus sp. YL-03709B. YM-47522 was first documented in 1996 (PMID: 8641996). Based on a literature review very few articles have been published on YM-47522 (PMID: 8641995).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105393D          

 62 62  0  0  0  0            999 V2000
    0.1743   -6.2235    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -4.8614    1.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3103   -4.2705    0.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660   -2.9913   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4072   -3.0670   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.6904    0.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695   -0.7172   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.0220    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2242    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.9476   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    1.6341    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    2.6055   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    3.0099   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    3.9407   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    4.5002   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    4.0923   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    3.1805    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -1.2725    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9941   -2.2754    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.1005    0.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5163    1.1050    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.3737   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3281    1.5599   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.5825   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    3.7468   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    3.9180    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.8224    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    3.1135    0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113    1.6312    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -6.5851    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -6.0969    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -6.9779    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -4.3491    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -5.0565    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -5.0361   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -4.4920   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8506   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.2242   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -4.0098   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.0688    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.6745    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.1190   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.4341    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    2.6048   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    4.2373   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    5.2318   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565    4.5308    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    2.8710    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.2631   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.8676   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -1.7599    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.9251    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.1054    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.8133    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.2926   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -0.5667   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.8751   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.2741   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    4.7777   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    4.9667    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    3.1319   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    3.2896    1.2987 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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 17 12  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  1  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  6  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
    0.1743   -6.2235    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -4.8614    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -4.2705    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.9913   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4072   -3.0670   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.6904    0.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695   -0.7172   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.0220    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2242    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.9476   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    1.6341    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    2.6055   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    3.0099   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    3.9407   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    4.5002   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    4.0923   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    3.1805    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -1.2725    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9941   -2.2754    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.1005    0.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5163    1.1050    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.3737   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.5599   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.5825   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    3.7468   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    3.9180    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.8224    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    3.1135    0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113    1.6312    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -6.5851    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -6.0969    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -6.9779    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -4.3491    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -5.0565    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -5.0361   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -4.4920   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8506   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.2242   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -4.0098   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.0688    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.6745    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.1190   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.4341    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    2.6048   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    4.2373   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    5.2318   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565    4.5308    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    2.8710    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.2631   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.8676   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -1.7599    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.9251    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.1054    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.8133    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.2926   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -0.5667   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.8751   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.2741   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    4.7777   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    4.9667    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    3.1319   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    3.2896    1.2987 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 17 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
 10 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
M  END


  Mrv1652306242105393D          

 62 62  0  0  0  0            999 V2000
    0.1743   -6.2235    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -4.8614    1.5603 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3103   -4.2705    0.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660   -2.9913   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4072   -3.0670   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.6904    0.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695   -0.7172   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.0220    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2242    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.9476   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    1.6341    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    2.6055   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    3.0099   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    3.9407   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    4.5002   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    4.0923   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    3.1805    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -1.2725    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9941   -2.2754    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.1005    0.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5163    1.1050    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.3737   -0.4817 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3281    1.5599   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.5825   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    3.7468   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    3.9180    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.8224    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    3.1135    0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113    1.6312    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -6.5851    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -6.0969    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -6.9779    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -4.3491    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -5.0565    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -5.0361   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -4.4920   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8506   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.2242   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -4.0098   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.0688    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.6745    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.1190   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.4341    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    2.6048   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    4.2373   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    5.2318   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565    4.5308    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    2.8710    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.2631   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.8676   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -1.7599    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.9251    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.1054    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.8133    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.2926   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -0.5667   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.8751   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.2741   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    4.7777   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    4.9667    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    3.1319   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    3.2896    1.2987 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  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  3  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 17 12  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  6  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  1  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  6  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  1  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0023142

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H33NO4/c1-4-11-18(2)24(19(3)21(26)14-9-6-10-15-22(25)27)29-23(28)17-16-20-12-7-5-8-13-20/h5-10,12-13,15-19,21,24,26H,4,11,14H2,1-3H3,(H2,25,27)/b9-6?,15-10-,17-16+/t18-,19-,21-,24+/m1/s1

> <INCHI_KEY>
OJAGQZQYWOJBHT-PKJHRQCFSA-N

> <FORMULA>
C24H33NO4

> <MOLECULAR_WEIGHT>
399.531

> <EXACT_MASS>
399.240958547

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.5272445263882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5S,6R,7R,11Z)-12-carbamoyl-7-hydroxy-4,6-dimethyldodeca-9,11-dien-5-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.783792045666667

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.4330758434997

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.802855137371754

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07397137454022118

> <JCHEM_POLAR_SURFACE_AREA>
89.62

> <JCHEM_REFRACTIVITY>
119.06380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S,6R,7R,11Z)-12-carbamoyl-7-hydroxy-4,6-dimethyldodeca-9,11-dien-5-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
    0.1743   -6.2235    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -4.8614    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -4.2705    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.9913   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4072   -3.0670   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.6904    0.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695   -0.7172   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.0220    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2242    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.9476   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    1.6341    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    2.6055   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    3.0099   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    3.9407   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    4.5002   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    4.0923   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    3.1805    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -1.2725    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9941   -2.2754    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.1005    0.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5163    1.1050    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.3737   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.5599   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.5825   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    3.7468   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    3.9180    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.8224    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    3.1135    0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113    1.6312    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -6.5851    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -6.0969    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -6.9779    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -4.3491    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -5.0565    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -5.0361   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -4.4920   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8506   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.2242   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -4.0098   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.0688    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.6745    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.1190   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.4341    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    2.6048   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    4.2373   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    5.2318   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565    4.5308    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    2.8710    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.2631   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.8676   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -1.7599    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.9251    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.1054    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.8133    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.2926   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -0.5667   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.8751   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.2741   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    4.7777   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    4.9667    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    3.1319   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    3.2896    1.2987 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 17 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
 10 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  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       0.174  -6.223   1.508  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.555  -4.861   1.560  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.310  -4.271   0.207  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.866  -2.991  -0.147  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.407  -3.067  -0.072  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.395  -1.690   0.449  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.270  -0.717  -0.206  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.212  -0.022   0.478  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.364  -0.224   1.698  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.015   0.948  -0.298  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.990   1.634   0.270  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.816   2.606  -0.421  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.613   3.010  -1.724  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.439   3.941  -2.360  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.508   4.500  -1.698  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.714   4.092  -0.384  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.906   3.180   0.241  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.962  -1.272   0.012  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.994  -2.275   0.481  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.424   0.101   0.500  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.516   1.105   0.150  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.618   0.374  -0.482  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.328   1.560  -0.364  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.972   2.583  -0.259  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.705   3.747  -0.139  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.004   3.918   0.053  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.901   2.822   0.173  0.00  0.00           C+0
HETATM   28  N   UNK     0       8.303   3.114   0.361  0.00  0.00           N+0
HETATM   29  O   UNK     0       6.611   1.631   0.137  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.222  -6.585   0.462  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.226  -6.097   1.831  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.381  -6.978   2.090  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.090  -4.349   2.407  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.605  -5.056   1.800  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.893  -5.036  -0.485  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.722  -4.492  -0.147  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.690  -2.851  -1.275  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.771  -2.224  -0.681  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.725  -4.010  -0.591  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.763  -3.069   0.953  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.495  -1.675   1.527  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.827   1.119  -1.347  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.174   1.434   1.339  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.784   2.605  -2.280  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.247   4.237  -3.396  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.178   5.232  -2.149  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.556   4.531   0.135  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.086   2.871   1.268  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.018  -1.263  -1.131  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.418  -2.868  -0.315  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.866  -1.760   0.978  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.500  -2.925   1.233  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.782   0.105   1.486  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.549   1.813   0.858  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.116   0.293  -1.543  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.220  -0.567  -0.476  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.542   0.875  -0.257  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.781   3.274  -0.434  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.217   4.778  -0.200  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.397   4.967   0.118  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.912   3.132  -0.473  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.647   3.290   1.299  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5    6   37                                             
CONECT    5    4   38   39   40                                             
CONECT    6    4    7   18   41                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   44                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16   46                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16   12   48                                                  
CONECT   18    6   19   20   49                                             
CONECT   19   18   50   51   52                                             
CONECT   20   18   21   22   53                                             
CONECT   21   20   54                                                       
CONECT   22   20   23   55   56                                             
CONECT   23   22   24   57                                                  
CONECT   24   23   25   58                                                  
CONECT   25   24   26   59                                                  
CONECT   26   25   27   60                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   61   62                                                  
CONECT   29   27                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   19                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  124    0
END

RDKit          3D

62 62  0  0  0  0  0  0  0  0999 V2000
    0.1743   -6.2235    1.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5551   -4.8614    1.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3103   -4.2705    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -2.9913   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4072   -3.0670   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951   -1.6904    0.4493 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2695   -0.7172   -0.2058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2125   -0.0220    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637   -0.2242    1.6979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0153    0.9476   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    1.6341    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    2.6055   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6127    3.0099   -1.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4389    3.9407   -2.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5080    4.5002   -1.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    4.0923   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9057    3.1805    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623   -1.2725    0.0119 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9941   -2.2754    0.4805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.1005    0.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5163    1.1050    0.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    0.3737   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281    1.5599   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9720    2.5825   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048    3.7468   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0044    3.9180    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.8224    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026    3.1135    0.3610 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113    1.6312    0.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2218   -6.5851    0.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261   -6.0969    1.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -6.9779    2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897   -4.3491    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -5.0565    1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -5.0361   -0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -4.4920   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6897   -2.8506   -1.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7711   -2.2242   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -4.0098   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -3.0688    0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4948   -1.6745    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    1.1190   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.4341    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843    2.6048   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2467    4.2373   -3.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1777    5.2318   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5565    4.5308    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0857    2.8710    1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.2631   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182   -2.8676   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -1.7599    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -2.9251    1.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818    0.1054    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489    1.8133    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1157    0.2926   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -0.5667   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    0.8751   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7810    3.2741   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2171    4.7777   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3967    4.9667    0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9116    3.1319   -0.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6470    3.2896    1.2987 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  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  3
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 17 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  6
  5 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  1
 10 42  1  0
 11 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 17 48  1  0
 18 49  1  6
 19 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  1
 21 54  1  0
 22 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 28 61  1  0
 28 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₃NO₄

Average Mass

399.5310 Da

Monoisotopic Mass

399.24096 Da

IUPAC Name

(4R,5S,6R,7R,11Z)-12-carbamoyl-7-hydroxy-4,6-dimethyldodeca-9,11-dien-5-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(4R,5S,6R,7R,11Z)-12-carbamoyl-7-hydroxy-4,6-dimethyldodeca-9,11-dien-5-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

CCC[C@@H](C)[C@H](OC(=O)\C=C\C1=CC=CC=C1)[C@H](C)[C@H](O)C\C=C\C=C/C(N)=O

InChI Identifier

InChI=1S/C24H33NO4/c1-4-11-18(2)24(19(3)21(26)14-9-6-10-15-22(25)27)29-23(28)17-16-20-12-7-5-8-13-20/h5-10,12-13,15-19,21,24,26H,4,11,14H2,1-3H3,(H2,25,27)/b9-6+,15-10-,17-16+/t18-,19-,21-,24+/m1/s1

InChI Key

OJAGQZQYWOJBHT-PKJHRQCFSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bacillus	NPAtlas	8641996
Bacillus sp. YL-03709B	Bacteria	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.7	ALOGPS
logP	4.78	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.8	ChemAxon
pKa (Strongest Basic)	-0.074	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	89.62 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	119.06 m³·mol⁻¹	ChemAxon
Polarizability	47.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014036

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8676521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10501120

PDB ID

Not Available

ChEBI ID

66496

Good Scents ID

Not Available

References

General References

Sugawara T, Shibazaki M, Nakahara H, Suzuki K: YM-47522, a novel antifungal antibiotic produced by Bacillus sp. II. Structure and relative stereochemistry. J Antibiot (Tokyo). 1996 Apr;49(4):345-8. doi: 10.7164/antibiotics.49.345. [PubMed:8641996 ]
Shibazaki M, Sugawara T, Nagai K, Shimizu Y, Yamaguchi H, Suzuki K: YM-47522, a novel antifungal antibiotic produced by Bacillus sp. I. Taxonomy, fermentation, isolation and biological properties. J Antibiot (Tokyo). 1996 Apr;49(4):340-4. doi: 10.7164/antibiotics.49.340. [PubMed:8641995 ]

Showing NP-Card for YM-47522 (NP0023142)

MOL for NP0023142 (YM-47522)

3D MOL for NP0023142 (YM-47522)

3D SDF for NP0023142 (YM-47522)

3D-SDF for NP0023142 (YM-47522)

PDB for NP0023142 (YM-47522)

3D PDB for NP0023142 (YM-47522)

SMILES for NP0023142 (YM-47522)

INCHI for NP0023142 (YM-47522)

Structure for NP0023142 (YM-47522)

3D Structure for NP0023142 (YM-47522)