MiMeDB: Showing metabocard for Massetolide B (MMDBc0019863)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:52:16 UTC

Update Date

2025-10-07 16:07:02 UTC

Metabolite ID

MMDBc0019863

Metabolite Identification

Common Name

Massetolide B

Description

Massetolide B is a cyclic lipopeptide belonging to the class of natural products. There is limited literature available on this metabolite, indicating that further research is needed to fully understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111522D          

 94 94  0  0  1  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   10.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    9.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   15.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   10.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   12.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   12.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 30  4  1  0  0  0  0
 30  5  1  0  0  0  0
 30 24  1  0  0  0  0
 31  6  1  0  0  0  0
 31  7  1  0  0  0  0
 31 25  1  0  0  0  0
 32  8  1  0  0  0  0
 32  9  1  0  0  0  0
 32 26  1  0  0  0  0
 33 10  1  0  0  0  0
 33 14  1  0  0  0  0
 34 11  1  0  0  0  0
 34 15  1  0  0  0  0
 35 12  1  0  0  0  0
 36 21  1  0  0  0  0
 36 27  1  0  0  0  0
 37 22  1  0  0  0  0
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 41 28  1  1  0  0  0
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 37 58  1  6  0  0  0
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 47 94  1  1  0  0  0
M  END


  Mrv1652305152111522D          

 94 94  0  0  1  0            999 V2000
    0.0000    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   10.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   15.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   17.3250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   13.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   11.9625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5737   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   16.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2381    9.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   14.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   17.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1947   15.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947   10.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   14.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   11.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    8.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   17.7375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   14.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   12.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4467   12.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 23 22  1  0  0  0  0
 30  4  1  0  0  0  0
 30  5  1  0  0  0  0
 30 24  1  0  0  0  0
 31  6  1  0  0  0  0
 31  7  1  0  0  0  0
 31 25  1  0  0  0  0
 32  8  1  0  0  0  0
 32  9  1  0  0  0  0
 32 26  1  0  0  0  0
 33 10  1  0  0  0  0
 33 14  1  0  0  0  0
 34 11  1  0  0  0  0
 34 15  1  0  0  0  0
 35 12  1  0  0  0  0
 36 21  1  0  0  0  0
 36 27  1  0  0  0  0
 37 22  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  6  0  0  0
 40 26  1  6  0  0  0
 41 28  1  1  0  0  0
 42 29  1  1  0  0  0
 43 27  1  0  0  0  0
 44 23  1  0  0  0  0
 45 33  1  6  0  0  0
 46 34  1  1  0  0  0
 47 35  1  0  0  0  0
 48 37  1  0  0  0  0
 49 38  1  0  0  0  0
 50 39  1  0  0  0  0
 51 40  1  0  0  0  0
 52 41  1  0  0  0  0
 53 42  1  0  0  0  0
 54 45  1  0  0  0  0
 55 47  1  0  0  0  0
 56 46  1  0  0  0  0
 38 57  1  1  0  0  0
 57 43  2  0  0  0  0
 37 58  1  6  0  0  0
 58 49  2  0  0  0  0
 59 39  1  0  0  0  0
 59 52  2  0  0  0  0
 60 40  1  0  0  0  0
 60 54  2  0  0  0  0
 61 41  1  0  0  0  0
 61 51  2  0  0  0  0
 62 42  1  0  0  0  0
 62 50  2  0  0  0  0
 63 45  1  0  0  0  0
 63 55  2  0  0  0  0
 64 46  1  0  0  0  0
 64 53  2  0  0  0  0
 47 65  1  1  0  0  0
 65 48  2  0  0  0  0
 66 28  1  0  0  0  0
 67 29  1  0  0  0  0
 36 68  1  1  0  0  0
 43 69  1  4  0  0  0
 70 44  2  0  0  0  0
 71 44  1  0  0  0  0
 48 72  1  4  0  0  0
 49 73  1  4  0  0  0
 50 74  1  4  0  0  0
 51 75  1  4  0  0  0
 52 76  1  4  0  0  0
 53 77  1  4  0  0  0
 54 78  1  4  0  0  0
 55 79  1  4  0  0  0
 80 56  2  0  0  0  0
 81 35  1  0  0  0  0
 81 56  1  0  0  0  0
 82 33  1  0  0  0  0
 83 34  1  0  0  0  0
 84 35  1  0  0  0  0
 36 85  1  1  0  0  0
 37 86  1  6  0  0  0
 38 87  1  1  0  0  0
 39 88  1  1  0  0  0
 40 89  1  1  0  0  0
 41 90  1  6  0  0  0
 42 91  1  6  0  0  0
 45 92  1  6  0  0  0
 46 93  1  1  0  0  0
 47 94  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019863

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CCCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=N[C@@]1([H])C(O)=N[C@@]([H])(C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@]([H])(C(=O)OC1([H])C)C([H])(C)CC)C([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C56H99N9O16/c1-13-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(4)5)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)15-3)64-53(77)42(29-67)62-50(74)39(25-31(6)7)59-52(76)41(28-66)61-51(75)40(26-32(8)9)60-54(78)45(33(10)14-2)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t33?,34?,35?,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1

> <INCHI_KEY>
DTEBAJZTWHMPEF-ZYLPFPQOSA-N

> <FORMULA>
C56H99N9O16

> <MOLECULAR_WEIGHT>
1154.455

> <EXACT_MASS>
1153.720978144

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
124.30724165173635

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-{[(3S,6R,9S,12R,15S,18R,21R)-3,18-bis(butan-2-yl)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(3S)-1,3-dihydroxyundecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}butanoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
9.364318338666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.029863564069501

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6192696189436053

> <JCHEM_POLAR_SURFACE_AREA>
417.6000000000001

> <JCHEM_REFRACTIVITY>
300.5280999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(2S)-2-{[(3S)-1,3-dihydroxyundecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-{[(3S,6R,9S,12R,15S,18R,21R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(sec-butyl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       0.000  15.400   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.672  26.180   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.672  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  32.340   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004  32.340   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.004  27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.297  19.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  25.410   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  22.330   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.672  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005  19.250   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338  14.630   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.670  30.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  33.880   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  24.640   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  29.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.670  31.570   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004  26.180   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  21.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670  20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669  15.400   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  19.250   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.004  15.400   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  29.260   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.337  29.260   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669  32.340   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  25.410   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      21.339  20.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.670  25.410   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  22.330   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.670  22.330   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004  20.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.336  31.570   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.670  26.950   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      16.004  23.100   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      14.670  14.630   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      17.338  17.710   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       9.336  30.030   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      13.337  27.720   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      12.003  31.570   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       9.336  26.950   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      16.004  24.640   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      10.669  23.100   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      16.004  21.560   0.000  0.00  0.00           N+0
HETATM   66  O   UNK     0      12.003  34.650   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.668  25.410   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      10.669  16.940   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      13.337  16.940   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      21.339  21.560   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      22.673  19.250   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      15.378  18.613   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.670  17.710   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       6.668  26.950   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      10.669  29.260   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.002  32.340   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      12.003  25.410   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      15.297  28.357   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      17.338  22.330   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      11.377  19.383   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   82  H   UNK     0      17.338  26.950   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.336  20.790   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.337  21.560   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      10.669  13.860   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      17.338  20.790   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      17.338  16.170   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.002  30.800   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      14.670  28.490   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.003  33.110   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       8.002  26.180   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.337  24.640   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.773  23.664   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      13.900  23.664   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   30                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9   32                                                            
CONECT   10   33                                                            
CONECT   11   34                                                            
CONECT   12   35                                                            
CONECT   13    1   16                                                       
CONECT   14    2   33                                                       
CONECT   15    3   34                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   36                                                       
CONECT   22   23   37                                                       
CONECT   23   22   44                                                       
CONECT   24   30   38                                                       
CONECT   25   31   39                                                       
CONECT   26   32   40                                                       
CONECT   27   36   43                                                       
CONECT   28   41   66                                                       
CONECT   29   42   67                                                       
CONECT   30    4    5   24                                                  
CONECT   31    6    7   25                                                  
CONECT   32    8    9   26                                                  
CONECT   33   10   14   45   82                                             
CONECT   34   11   15   46   83                                             
CONECT   35   12   47   81   84                                             
CONECT   36   21   27   68   85                                             
CONECT   37   22   48   58   86                                             
CONECT   38   24   49   57   87                                             
CONECT   39   25   50   59   88                                             
CONECT   40   26   51   60   89                                             
CONECT   41   28   52   61   90                                             
CONECT   42   29   53   62   91                                             
CONECT   43   27   57   69                                                  
CONECT   44   23   70   71                                                  
CONECT   45   33   54   63   92                                             
CONECT   46   34   56   64   93                                             
CONECT   47   35   55   65   94                                             
CONECT   48   37   65   72                                                  
CONECT   49   38   58   73                                                  
CONECT   50   39   62   74                                                  
CONECT   51   40   61   75                                                  
CONECT   52   41   59   76                                                  
CONECT   53   42   64   77                                                  
CONECT   54   45   60   78                                                  
CONECT   55   47   63   79                                                  
CONECT   56   46   80   81                                                  
CONECT   57   38   43                                                       
CONECT   58   37   49                                                       
CONECT   59   39   52                                                       
CONECT   60   40   54                                                       
CONECT   61   41   51                                                       
CONECT   62   42   50                                                       
CONECT   63   45   55                                                       
CONECT   64   46   53                                                       
CONECT   65   47   48                                                       
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   36                                                            
CONECT   69   43                                                            
CONECT   70   44                                                            
CONECT   71   44                                                            
CONECT   72   48                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75   51                                                            
CONECT   76   52                                                            
CONECT   77   53                                                            
CONECT   78   54                                                            
CONECT   79   55                                                            
CONECT   80   56                                                            
CONECT   81   35   56                                                       
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  188    0
END

Synonyms

Not Available

Molecular Formula

C₅₆H₉₉N₉O₁₆

Average Mass

1154.455

Monoisotopic Mass

1153.720978144

IUPAC Name

(4R)-4-{[(3S,6R,9S,12R,15S,18R,21R)-3,18-bis(butan-2-yl)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}-4-{[(2S)-2-{[(3S)-1,3-dihydroxyundecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}butanoic acid

Traditional Name

(4R)-4-{[(2S)-2-{[(3S)-1,3-dihydroxyundecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-4-{[(3S,6R,9S,12R,15S,18R,21R)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(sec-butyl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}butanoic acid

CAS Registry Number

Not Available

SMILES

[H][C@](O)(CCCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=O)C(O)=N[C@@]1([H])C(O)=N[C@@]([H])(C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CO)C(O)=N[C@]([H])(C(=O)OC1([H])C)C([H])(C)CC)C([H])(C)CC

InChI Identifier

InChI=1S/C56H99N9O16/c1-13-16-17-18-19-20-21-36(68)27-43(69)57-38(24-30(4)5)49(73)58-37(22-23-44(70)71)48(72)65-47-35(12)81-56(80)46(34(11)15-3)64-53(77)42(29-67)62-50(74)39(25-31(6)7)59-52(76)41(28-66)61-51(75)40(26-32(8)9)60-54(78)45(33(10)14-2)63-55(47)79/h30-42,45-47,66-68H,13-29H2,1-12H3,(H,57,69)(H,58,73)(H,59,76)(H,60,78)(H,61,75)(H,62,74)(H,63,79)(H,64,77)(H,65,72)(H,70,71)/t33?,34?,35?,36-,37+,38-,39-,40-,41+,42+,45+,46-,47+/m0/s1

InChI Key

DTEBAJZTWHMPEF-ZYLPFPQOSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Glutamic acid or derivatives
Leucine or derivatives
Macrolide lactam
Alpha-amino acid ester
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Branched fatty acid
Heterocyclic fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Fatty acid
N-acyl-amine
Secondary alcohol
Secondary carboxylic acid amide
Lactone
Lactam
Carboxamide group
Carboxylic acid ester
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organopnictogen compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	2.57	ALOGPS
logP	9.36	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	417.6 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	300.53 m³·mol⁻¹	ChemAxon
Polarizability	124.31 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	279.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	168.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1079.2
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	746.8
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	922.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	90.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3795.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	136.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	288.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	457.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	45.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	142.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	282.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	10.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	59.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	255.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	672.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2369.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1626.4

Retention Indices

Not Available

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Proteobacteria	1	Human feces; Human	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00050156

Chemspider ID

8781624

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10606257

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Massetolide B (MMDBc0019863)

MOL for #<Metabolite:0x000055c2068c1ec8>

3D MOL for #<Metabolite:0x000055c2068c1ec8>

3D SDF for #<Metabolite:0x000055c2068c1ec8>

3D-SDF for #<Metabolite:0x000055c2068c1ec8>

PDB for #<Metabolite:0x000055c2068c1ec8>

3D PDB for #<Metabolite:0x000055c2068c1ec8>

SMILES for #<Metabolite:0x000055c2068c1ec8>

INCHI for #<Metabolite:0x000055c2068c1ec8>

Structure for #<Metabolite:0x000055c2068c1ec8>

3D Structure for #<Metabolite:0x000055c2068c1ec8>