NP-MRD: Showing NP-Card for Trichoguizaibol B (NP0333494)

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Record Information

Version

2.0

Created at

2024-06-25 09:56:28 UTC

Updated at

2024-09-03 04:22:42 UTC

NP-MRD ID

NP0333494

Natural Product DOI

https://doi.org/10.57994/2948

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trichoguizaibol B

Description

Trichoguizaibol B belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review very few articles have been published on Trichoguizaibol B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03092312312D          

 98100  0  0  1  0            999 V2000
   10.7635    9.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9617   10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7543   10.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525   11.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   10.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1516   11.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506   11.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433   12.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1414   12.9041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5470   13.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7543   13.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1598   13.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3672   13.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3580   14.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9341   13.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322   13.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9249   14.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5193   13.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3120   13.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5101   14.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9064   13.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1230   14.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9157   15.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138   15.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9147   15.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3130   16.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3120   16.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1046   17.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3854   17.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9228   18.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2832   19.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206   19.9069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9977   19.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1810   20.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7184   21.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0787   22.0743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6162   22.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765   23.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5140   24.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1971   24.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308   23.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0514   24.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4117   25.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0231   26.3357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2060   26.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8955   27.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4023   27.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0533   27.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9091   28.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262   28.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2330   29.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9226   29.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1054   29.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294   30.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0502   28.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5569   29.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3741   29.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2608   28.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4875   30.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1913   29.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5017   28.5997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3026   28.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9336   28.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7889   29.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4199   30.2766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2752   31.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9063   31.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7616   32.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6820   31.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1957   29.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8267   30.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7093   28.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3616   27.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5972   27.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0658   27.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6981   30.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3606   28.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5987   29.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7513   28.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6992   25.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5952   26.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3373   26.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2240   25.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2285   24.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7933   22.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9016   22.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2620   22.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3642   21.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0038   20.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000   18.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2099   17.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4388   16.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7556   16.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   17.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285   15.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285   12.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   12.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3672   10.6159    0.0000 O   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  6  0  0  0
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 32 33  1  6  0  0  0
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M  END


  Mrv2104 03092312312D          

 98100  0  0  1  0            999 V2000
   10.7635    9.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9617   10.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7543   10.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525   11.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   10.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1516   11.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506   11.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433   12.1032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1414   12.9041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5470   13.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7543   13.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1598   13.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3672   13.5905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3580   14.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9341   13.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1322   13.9337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9249   14.1625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5193   13.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3120   13.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5101   14.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9064   13.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1230   14.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9157   15.1922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1138   15.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9147   15.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3130   16.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3120   16.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1046   17.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3854   17.7985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9228   18.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2832   19.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8206   19.9069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9977   19.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1810   20.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7184   21.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0787   22.0743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6162   22.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765   23.4996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5140   24.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1971   24.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8308   23.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0514   24.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4117   25.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0231   26.3357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2060   26.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8955   27.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4023   27.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0533   27.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9091   28.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7262   28.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2330   29.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9226   29.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1054   29.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294   30.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0502   28.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5569   29.5908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3741   29.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2608   28.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4875   30.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1913   29.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5017   28.5997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3026   28.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9336   28.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7889   29.7452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4199   30.2766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.2752   31.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9063   31.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7616   32.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6820   31.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1957   29.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8267   30.5273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7093   28.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3616   27.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5972   27.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0658   27.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6981   30.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3606   28.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5987   29.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7513   28.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6992   25.7981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5952   26.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3373   26.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2240   25.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2285   24.8068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7933   22.6984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9016   22.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2620   22.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3642   21.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0038   20.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000   18.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2099   17.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4388   16.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7556   16.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7175   17.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285   15.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285   12.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5562   12.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3672   10.6159    0.0000 O   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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
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 17 22  1  0  0  0  0
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 23 24  1  0  0  0  0
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 29 28  1  0  0  0  0
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 32 31  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 35  1  6  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
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 44 43  1  0  0  0  0
 44 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 51 50  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 51 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  0  0  0  0
 60 61  1  0  0  0  0
 62 61  1  0  0  0  0
 62 63  1  6  0  0  0
 63 64  1  0  0  0  0
 65 64  1  6  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
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 65 70  1  0  0  0  0
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 63 72  2  0  0  0  0
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 27 94  2  0  0  0  0
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  2 98  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333494

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C67H115N15O16/c1-35(2)32-41(34-83)70-54(90)45-25-22-30-81(45)61(97)66(17,18)79-57(93)49(38(7)8)74-59(95)64(13,14)77-55(91)46-26-23-31-82(46)62(98)67(19,20)78-56(92)48(37(5)6)73-50(86)39(9)69-53(89)44-24-21-29-80(44)60(96)65(15,16)76-52(88)43(33-36(3)4)71-51(87)42(27-28-47(68)85)72-58(94)63(11,12)75-40(10)84/h35-39,41-46,48-49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,89)(H,70,90)(H,71,87)(H,72,94)(H,73,86)(H,74,95)(H,75,84)(H,76,88)(H,77,91)(H,78,92)(H,79,93)/t39-,41-,42-,43+,44+,45+,46+,48+,49+/m1/s1

> <INCHI_KEY>
PJWAKDFELKBGQG-QNWUZFPBSA-N

> <FORMULA>
C67H115N15O16

> <MOLECULAR_WEIGHT>
1386.746

> <EXACT_MASS>
1385.864622683

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
213

> <JCHEM_AVERAGE_POLARIZABILITY>
148.53808357704628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

> <JCHEM_LOGP>
-1.9499426153333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.79012236447223

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.42672807698176

> <JCHEM_POLAR_SURFACE_AREA>
444.3499999999999

> <JCHEM_REFRACTIVITY>
359.5247000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-MAR-23         0                                  
HETATM    1  C   UNK     0      20.092  17.254   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.462  18.749   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      21.941  19.176   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      22.311  20.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.806  20.301   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.816  21.041   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      22.681  22.166   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      24.161  22.593   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      24.531  24.088   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.421  25.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.941  24.728   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.832  25.796   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      19.352  25.369   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0      21.202  27.291   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      26.010  24.515   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      26.380  26.010   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      27.860  26.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      28.969  25.369   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      30.449  25.796   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.819  27.291   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.559  24.728   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.230  27.932   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      29.709  28.359   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      30.079  29.854   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      31.574  29.484   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      28.584  30.224   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      30.449  31.349   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      31.929  31.776   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      32.453  33.224   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      31.589  34.499   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      32.262  35.884   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      31.398  37.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.862  37.049   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.071  38.545   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      31.208  39.820   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      31.880  41.205   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      31.017  42.481   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      31.689  43.866   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      30.826  45.141   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      32.101  46.005   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.551  44.278   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      29.963  46.416   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      30.635  47.802   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      29.910  49.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      28.384  49.372   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      27.805  50.798   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      28.751  52.014   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.966  51.068   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.697  53.229   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      31.222  53.017   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      32.168  54.233   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      31.589  55.659   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.063  55.871   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      32.535  56.875   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      33.694  54.021   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      34.640  55.236   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      36.165  55.025   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.953  53.499   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.377  56.550   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.690  54.813   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      38.270  53.386   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      39.765  53.016   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      40.943  54.008   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      40.673  55.524   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      41.851  56.516   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      41.580  58.032   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      42.758  59.024   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      42.488  60.541   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      44.206  58.500   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      43.299  55.992   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      44.477  56.984   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      42.391  53.484   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      39.875  51.480   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      38.448  50.901   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      37.456  52.079   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      38.636  56.028   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      34.273  52.594   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      29.117  54.656   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      27.536  52.960   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      27.439  48.156   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      30.978  50.270   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      32.363  49.597   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      32.151  48.072   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      28.427  46.306   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      29.481  42.370   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      33.416  41.316   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      34.089  42.701   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      34.280  40.040   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      33.607  38.655   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      30.053  34.389   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      33.992  33.173   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      34.419  31.693   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      33.144  30.830   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      29.339  32.416   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      27.120  28.999   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      27.120  23.447   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      21.572  23.233   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      19.352  19.816   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   98                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   97                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9   16   96                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   95                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   28   94                                                  
CONECT   28   27   29   93                                                  
CONECT   29   28   30   91                                                  
CONECT   30   29   31   90                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   89                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   86                                                  
CONECT   37   36   38   85                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39   43   84                                                  
CONECT   43   42   44   83                                                  
CONECT   44   43   45   81                                                  
CONECT   45   44   46   80                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49   79                                             
CONECT   48   47                                                            
CONECT   49   47   50   78                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   51   56   77                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59   60                                             
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   57   61   76                                                  
CONECT   61   60   62   75                                                  
CONECT   62   61   63   73                                                  
CONECT   63   62   64   72                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   65   71                                                       
CONECT   71   70                                                            
CONECT   72   63                                                            
CONECT   73   62   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   61                                                       
CONECT   76   60                                                            
CONECT   77   55                                                            
CONECT   78   49                                                            
CONECT   79   47                                                            
CONECT   80   45                                                            
CONECT   81   44   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   43                                                       
CONECT   84   42                                                            
CONECT   85   37                                                            
CONECT   86   36   87   88                                                  
CONECT   87   86                                                            
CONECT   88   86                                                            
CONECT   89   34                                                            
CONECT   90   30                                                            
CONECT   91   29   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   28                                                       
CONECT   94   27                                                            
CONECT   95   22                                                            
CONECT   96   15                                                            
CONECT   97    7                                                            
CONECT   98    2                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  200    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₇H₁₁₅N₁₅O₁₆

Average Mass

1386.7460 Da

Monoisotopic Mass

1385.86462 Da

IUPAC Name

(2R)-2-(2-acetamido-2-methylpropanamido)-N-[(1S)-1-({1-[(2S)-2-{[(1R)-1-{[(1S)-1-({1-[(2S)-2-[(1-{[(1S)-1-({1-[(2S)-2-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}-1-methylethyl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-2-methylpropyl]carbamoyl}ethyl]carbamoyl}pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl}carbamoyl)-3-methylbutyl]pentanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H]1CCCN1C(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(N)=O)NC(=O)C(C)(C)NC(C)=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C67H115N15O16/c1-35(2)32-41(34-83)70-54(90)45-25-22-30-81(45)61(97)66(17,18)79-57(93)49(38(7)8)74-59(95)64(13,14)77-55(91)46-26-23-31-82(46)62(98)67(19,20)78-56(92)48(37(5)6)73-50(86)39(9)69-53(89)44-24-21-29-80(44)60(96)65(15,16)76-52(88)43(33-36(3)4)71-51(87)42(27-28-47(68)85)72-58(94)63(11,12)75-40(10)84/h35-39,41-46,48-49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,89)(H,70,90)(H,71,87)(H,72,94)(H,73,86)(H,74,95)(H,75,84)(H,76,88)(H,77,91)(H,78,92)(H,79,93)/t39-,41-,42-,43+,44+,45+,46+,48+,49+/m1/s1

InChI Key

PJWAKDFELKBGQG-QNWUZFPBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, C5D5N, experimental)	Not Available	Chungbuk National University	Jae Sang Han	2024-06-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
guizhouense		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Glutamine or derivatives
Leucine or derivatives
Valine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acyl
N-acyl-amine
Fatty amide
Acetamide
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Alcohol
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	-1.9	ChemAxon
pKa (Strongest Acidic)	11.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	444.35 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	359.52 m³·mol⁻¹	ChemAxon
Polarizability	148.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Trichoguizaibol B (NP0333494)

MOL for NP0333494 (Trichoguizaibol B)

3D MOL for NP0333494 (Trichoguizaibol B)

3D SDF for NP0333494 (Trichoguizaibol B)

3D-SDF for NP0333494 (Trichoguizaibol B)

PDB for NP0333494 (Trichoguizaibol B)

3D PDB for NP0333494 (Trichoguizaibol B)

SMILES for NP0333494 (Trichoguizaibol B)

INCHI for NP0333494 (Trichoguizaibol B)

Structure for NP0333494 (Trichoguizaibol B)

3D Structure for NP0333494 (Trichoguizaibol B)