NP-MRD: Showing NP-Card for Gymnopeptide C (NP0350588)

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Record Information

Version

2.0

Created at

2025-01-09 07:45:20 UTC

Updated at

2025-01-11 00:02:26 UTC

NP-MRD ID

NP0350588

Natural Product DOI

https://doi.org/10.57994/3565

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gymnopeptide C

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04082307542D          

124125  0  0  0  0            999 V2000
   12.7550   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7700    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2046    0.8726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8197    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8369   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6034    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1402   -0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0979   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9322   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7719    1.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4063    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5380    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7377    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1862    1.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6987    0.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0684    2.4088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8930    2.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4153    1.7050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3276    3.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1775    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0113    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6183    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9377    3.8113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1488    4.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7214    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3372    3.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2748    5.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9231    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6392    5.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8053    6.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6794    7.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7525    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5811    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0392    7.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2268    6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738    7.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2679    7.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0838    8.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2592    8.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4278    9.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2113    9.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8127    9.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2265   10.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6421   11.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9515   11.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    9.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5789    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9112   10.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5846   10.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1452   10.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4969   10.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149   11.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2823   10.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902   11.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989   12.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1253   12.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477   10.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669    9.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326   10.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1940   11.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4489   10.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108   11.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2804    9.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143   10.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1872   10.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    9.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   10.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902    9.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583   10.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839    8.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5855    8.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1593    8.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482    9.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246    8.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146    7.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    7.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624    6.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494    5.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7775    5.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1292    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    5.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7916    3.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9685    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7931    2.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4429    3.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6245    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9603    1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2396    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2698    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119    4.4451    0.0000 C   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
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M  END


  Mrv2104 04082307542D          

124125  0  0  0  0            999 V2000
   12.7550   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7700    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.8197    0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8369   -0.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6034    0.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1402   -0.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0979   -0.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9322   -1.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7719    1.3882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4063    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5380    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7377    0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.7214    4.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3372    3.4892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    4.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2748    5.4265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9231    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6392    5.5574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8053    6.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6794    7.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7525    8.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5811    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0392    7.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2268    6.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4738    7.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2679    7.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0838    8.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2592    8.5136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4278    9.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2113    9.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8127    9.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2265   10.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6421   11.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9515   11.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    9.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5789    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9112   10.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5846   10.8669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1452   10.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4969   10.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1069   10.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6149   11.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2823   10.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902   11.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989   12.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1253   12.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477   10.2772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9669    9.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2326   10.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1940   11.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4489   10.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1108   11.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2804    9.7616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5143   10.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1872   10.8582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8661    9.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   10.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1902    9.8620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9583   10.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9839    8.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5855    8.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1593    8.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482    9.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246    8.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146    7.3385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3309    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931    7.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1624    6.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494    5.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1282    5.3672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470    4.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0131    4.0902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7916    3.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7931    2.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6245    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2396    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5997    0.0855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5554    0.9242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8234    1.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9454    0.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6854   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9537    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3573   -0.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1240    0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618    3.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5507    3.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857    8.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395    7.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2601    8.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2782   11.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4677   12.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7090   12.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7755    9.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.2698    5.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6119    4.4451    0.0000 C   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
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122124  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0350588

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1NC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)O)N(C)C(=O)C(NC(=O)C2CCCN2C1=O)C(C)C)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C87H154N18O19/c1-41(2)59-85(122)104(36)70(56(27)106)78(115)90-54(25)81(118)100(32)66(48(15)16)75(112)93-61(43(5)6)83(120)102(34)68(50(19)20)77(114)95-62(44(7)8)84(121)103(35)67(49(17)18)76(113)94-60(42(3)4)82(119)101(33)65(47(13)14)74(111)89-53(24)80(117)99(31)64(46(11)12)73(110)88-52(23)79(116)96(28)40-58(107)98(30)69(51(21)22)87(124)97(29)55(26)71(108)91-63(45(9)10)86(123)105-39-37-38-57(105)72(109)92-59/h41-57,59-70,106H,37-40H2,1-36H3,(H,88,110)(H,89,111)(H,90,115)(H,91,108)(H,92,109)(H,93,112)(H,94,113)(H,95,114)

> <INCHI_KEY>
KXEWLMHGFIGULU-UHFFFAOYNA-N

> <FORMULA>
C87H154N18O19

> <MOLECULAR_WEIGHT>
1756.296

> <EXACT_MASS>
1755.163764811

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
278

> <JCHEM_AVERAGE_POLARIZABILITY>
187.47190483297962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1-hydroxyethyl)-5,9,11,17,23,29,33,35,39,41,44,47,48-tridecamethyl-3,12,15,18,21,24,27,30,36,45,51-undecakis(propan-2-yl)-hexapentacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecone

> <JCHEM_LOGP>
1.191756467000009

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.827470167675793

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.479658817486797

> <JCHEM_POLAR_SURFACE_AREA>
456.12999999999994

> <JCHEM_REFRACTIVITY>
463.53279999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-(1-hydroxyethyl)-3,12,15,18,21,24,27,30,36,45,51-undecaisopropyl-5,9,11,17,23,29,33,35,39,41,44,47,48-tridecamethyl-octacosahydro-2H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-APR-23         0                                  
HETATM    1  C   UNK     0      23.809  -1.294   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      23.837   0.320   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      24.649   1.629   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      25.797   0.603   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      25.829  -0.996   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      27.260   1.084   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      28.262  -0.321   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.049  -0.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.874  -1.929   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      27.574   2.591   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      26.892   4.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      29.004   2.020   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      29.377   0.476   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      30.214   2.972   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      31.171   1.683   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      29.994   4.496   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      31.534   4.448   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      32.509   3.183   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      32.345   5.757   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      33.931   5.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      35.488   6.057   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.754   3.672   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      31.617   7.114   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      30.144   7.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      33.080   7.596   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      34.229   6.513   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      33.395   9.103   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      32.246  10.129   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      33.456  11.082   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      34.793  10.374   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      33.236  12.606   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      34.868  13.263   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.005  15.046   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      36.551  13.101   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      31.807  13.178   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      30.290  12.678   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.618  14.487   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      34.100  14.265   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      31.890  15.844   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0      30.351  15.892   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      30.665  17.400   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      32.128  17.717   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      29.517  18.426   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.290  20.024   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      29.199  21.443   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      31.643  21.031   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      28.054  17.945   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0      27.214  16.586   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.834  19.469   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      29.091  20.285   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      26.404  20.040   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      25.194  19.088   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      24.466  20.445   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      25.414  21.643   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      22.927  20.493   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.195  22.167   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.531  22.974   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      22.634  23.835   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      22.116  19.184   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      22.338  17.602   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.968  20.210   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      20.895  21.738   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      19.505  19.729   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.873  21.200   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      19.190  18.222   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      17.760  18.793   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      17.149  20.269   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      16.550  17.841   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      15.172  18.867   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      13.422  18.409   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      14.856  20.501   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      16.770  16.317   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      17.893  15.179   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      15.231  16.365   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      14.463  17.716   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      14.419  15.056   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      15.147  13.699   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      13.684  13.217   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      12.307  13.898   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      13.370  11.710   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      12.039  10.935   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      12.365   9.430   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      13.897   9.274   0.000  0.00  0.00           C+0
HETATM   84  N   UNK     0      14.518  10.684   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      13.308   9.731   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      11.439  10.019   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      13.528   8.207   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      14.958   7.635   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      14.146   6.326   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      12.678   5.848   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      14.874   4.969   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      13.633   3.958   0.000  0.00  0.00           C+0
HETATM   93  N   UNK     0      16.414   4.921   0.000  0.00  0.00           N+0
HETATM   94  C   UNK     0      17.627   5.955   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      16.099   3.413   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      14.859   2.403   0.000  0.00  0.00           O+0
HETATM   97  C   UNK     0      17.247   2.387   0.000  0.00  0.00           C+0
HETATM   98  N   UNK     0      18.710   2.868   0.000  0.00  0.00           N+0
HETATM   99  C   UNK     0      19.576   4.191   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      18.930   1.344   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0      17.919   0.160   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      20.360   0.773   0.000  0.00  0.00           C+0
HETATM  103  N   UNK     0      21.570   1.725   0.000  0.00  0.00           N+0
HETATM  104  C   UNK     0      22.070   3.236   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      22.298   0.368   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      21.813  -1.186   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      16.714   0.707   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0      17.467  -0.976   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      15.165   0.123   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      12.062   7.077   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      11.578   5.288   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      10.361   7.285   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      12.667  15.262   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      11.087  14.282   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      11.686  16.607   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      26.653  21.780   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0      25.140  22.646   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0      27.457  23.246   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0      33.181  17.056   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0      32.664  18.769   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0      34.808  17.520   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0      35.132   9.106   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      35.970  10.688   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0      36.609   8.298   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3  105                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28  122                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  119                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52  116                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   59                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   55   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   72                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   68   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77  113                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   84                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82   84                                                       
CONECT   84   83   80   85                                                  
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88  110                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92   93                                                  
CONECT   92   91                                                            
CONECT   93   91   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93   96   97                                                  
CONECT   96   95                                                            
CONECT   97   95   98  107                                                  
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101  102                                                  
CONECT  101  100                                                            
CONECT  102  100  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103    2  106                                                  
CONECT  106  105                                                            
CONECT  107   97  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107                                                            
CONECT  110   87  111  112                                                  
CONECT  111  110                                                            
CONECT  112  110                                                            
CONECT  113   76  114  115                                                  
CONECT  114  113                                                            
CONECT  115  113                                                            
CONECT  116   51  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116                                                            
CONECT  119   39  120  121                                                  
CONECT  120  119                                                            
CONECT  121  119                                                            
CONECT  122   27  123  124                                                  
CONECT  123  122                                                            
CONECT  124  122                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  250    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₇H₁₅₄N₁₈O₁₉

Average Mass

1756.2960 Da

Monoisotopic Mass

1755.16376 Da

IUPAC Name

6-(1-hydroxyethyl)-5,9,11,17,23,29,33,35,39,41,44,47,48-tridecamethyl-3,12,15,18,21,24,27,30,36,45,51-undecakis(propan-2-yl)-hexapentacontahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecone

Traditional Name

6-(1-hydroxyethyl)-3,12,15,18,21,24,27,30,36,45,51-undecaisopropyl-5,9,11,17,23,29,33,35,39,41,44,47,48-tridecamethyl-octacosahydro-2H-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecaazacyclotetrapentacontan-1,4,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52-octadecone

CAS Registry Number

Not Available

SMILES

CC(C)C1NC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)C(C)NC(=O)C(C(C)O)N(C)C(=O)C(NC(=O)C2CCCN2C1=O)C(C)C)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1/C87H154N18O19/c1-41(2)59-85(122)104(36)70(56(27)106)78(115)90-54(25)81(118)100(32)66(48(15)16)75(112)93-61(43(5)6)83(120)102(34)68(50(19)20)77(114)95-62(44(7)8)84(121)103(35)67(49(17)18)76(113)94-60(42(3)4)82(119)101(33)65(47(13)14)74(111)89-53(24)80(117)99(31)64(46(11)12)73(110)88-52(23)79(116)96(28)40-58(107)98(30)69(51(21)22)87(124)97(29)55(26)71(108)91-63(45(9)10)86(123)105-39-37-38-57(105)72(109)92-59/h41-57,59-70,106H,37-40H2,1-36H3,(H,88,110)(H,89,111)(H,90,115)(H,91,108)(H,92,109)(H,93,112)(H,94,113)(H,95,114)

InChI Key

KXEWLMHGFIGULU-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
HMBC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)	webermarton@gedeonrichter.com	Gedeon Richter Plc.	Márton Weber	2025-01-09	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnopus fusipes		Not Available

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	1.19	ChemAxon
pKa (Strongest Acidic)	11.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	456.13 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	463.53 m³·mol⁻¹	ChemAxon
Polarizability	187.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

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 Gymnopeptide C (NP0350588)

MOL for NP0350588 (Gymnopeptide C)

3D MOL for NP0350588 (Gymnopeptide C)

3D SDF for NP0350588 (Gymnopeptide C)

3D-SDF for NP0350588 (Gymnopeptide C)

PDB for NP0350588 (Gymnopeptide C)

3D PDB for NP0350588 (Gymnopeptide C)

SMILES for NP0350588 (Gymnopeptide C)

INCHI for NP0350588 (Gymnopeptide C)

Structure for NP0350588 (Gymnopeptide C)

3D Structure for NP0350588 (Gymnopeptide C)