MiMeDB: Showing metabocard for Pseudodesmin A (MMDBc0013607)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 04:52:41 UTC

Update Date

2025-10-07 16:06:10 UTC

Metabolite ID

MMDBc0013607

Metabolite Identification

Common Name

Pseudodesmin A

Description

Pseudodesmin A is a cyclic lipodepsipeptide belonging to the chemical class of cyclic lipopeptides (CLiPs). This metabolite, produced by Pseudomonas, exhibits significant antimicrobial activity, effectively killing certain bacteria at minimal inhibitory concentrations in the single micromolar range, likely through the permeabilization of cellular membranes (PMID:34594308 ). Research has shown that the enantiomer of pseudodesmin A retains identical activity against a variety of Gram-positive bacterial strains, indicating its robust antimicrobial properties (PMID:32373092 ). The molecular determinants of its activity have been investigated, revealing insights into its structure-function relationships (PMID:32373092 ). Additionally, a total organic synthesis route has been developed to create novel analogs of pseudodesmin A, further elucidating the links between molecular constitution and biological activity (PMID:32373092 ). Structural models have been proposed to describe the interactions of pseudodesmin A with membrane environments, enhancing our understanding of its peptide-membrane interactions (PMID:32373092 ). This cyclic lipodepsipeptide, along with other CLiPs, has been tested against a broad panel of mainly Gram-positive bacteria, confirming its potential as an antimicrobial agent (PMID:28007479 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152106522D          

 91 91  0  0  1  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    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
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    9.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    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
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    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
    2.1434   13.6125    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
    2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    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
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 N   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
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    8.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    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
    2.1434   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   13.9537    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
    3.9513    9.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    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
    2.1434   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   11.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   11.4395    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 13  1  0  0  0  0
 16 15  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
 21 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 24  1  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  1  0  0  0
 32 14  1  0  0  0  0
 33 12  1  6  0  0  0
 34 19  1  0  0  0  0
 34 25  1  0  0  0  0
 35 20  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  6  0  0  0
 38 24  1  1  0  0  0
 39 26  1  1  0  0  0
 40 27  1  1  0  0  0
 41 21  1  0  0  0  0
 42 25  1  0  0  0  0
 43 31  1  6  0  0  0
 44 32  1  1  0  0  0
 45 33  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  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 43  1  0  0  0  0
 53 45  1  0  0  0  0
 54 44  1  0  0  0  0
 55 41  2  0  0  0  0
 36 56  1  1  0  0  0
 56 42  2  0  0  0  0
 35 57  1  6  0  0  0
 57 47  2  0  0  0  0
 58 37  1  0  0  0  0
 58 50  2  0  0  0  0
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 59 52  2  0  0  0  0
 60 39  1  0  0  0  0
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 61 48  2  0  0  0  0
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 44 90  1  1  0  0  0
 45 91  1  1  0  0  0
M  END


  Mrv1652305152106522D          

 91 91  0  0  1  0            999 V2000
   -1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   16.0875    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
    7.1447   12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    9.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    9.4875    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
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   14.4375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   14.4375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   16.0875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   12.3750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    9.4875    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
    2.1434   13.6125    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
    2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.9625    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
    6.4302   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   14.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   15.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   13.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   11.9625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   10.3125    0.0000 N   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
    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0947    8.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   13.2000    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
    2.1434   16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513   13.9537    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
    3.9513    9.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   10.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    9.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   15.2625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   14.0250    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
    2.1434   12.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   11.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3033   11.4395    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 13  1  0  0  0  0
 16 15  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
 21 20  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 22  1  0  0  0  0
 29  5  1  0  0  0  0
 29  6  1  0  0  0  0
 29 23  1  0  0  0  0
 30  7  1  0  0  0  0
 30  8  1  0  0  0  0
 30 24  1  0  0  0  0
 31  9  1  0  0  0  0
 31 10  1  0  0  0  0
 32 11  1  1  0  0  0
 32 14  1  0  0  0  0
 33 12  1  6  0  0  0
 34 19  1  0  0  0  0
 34 25  1  0  0  0  0
 35 20  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  6  0  0  0
 38 24  1  1  0  0  0
 39 26  1  1  0  0  0
 40 27  1  1  0  0  0
 41 21  1  0  0  0  0
 42 25  1  0  0  0  0
 43 31  1  6  0  0  0
 44 32  1  1  0  0  0
 45 33  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  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 43  1  0  0  0  0
 53 45  1  0  0  0  0
 54 44  1  0  0  0  0
 55 41  2  0  0  0  0
 36 56  1  1  0  0  0
 56 42  2  0  0  0  0
 35 57  1  6  0  0  0
 57 47  2  0  0  0  0
 58 37  1  0  0  0  0
 58 50  2  0  0  0  0
 59 38  1  0  0  0  0
 59 52  2  0  0  0  0
 60 39  1  0  0  0  0
 60 49  2  0  0  0  0
 61 40  1  0  0  0  0
 61 48  2  0  0  0  0
 62 43  1  0  0  0  0
 62 53  2  0  0  0  0
 63 44  1  0  0  0  0
 63 51  2  0  0  0  0
 45 64  1  1  0  0  0
 64 46  2  0  0  0  0
 65 26  1  0  0  0  0
 66 27  1  0  0  0  0
 34 67  1  6  0  0  0
 68 41  1  0  0  0  0
 42 69  1  4  0  0  0
 46 70  1  4  0  0  0
 47 71  1  4  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
 78 54  2  0  0  0  0
 79 33  1  0  0  0  0
 79 54  1  0  0  0  0
 32 80  1  6  0  0  0
 33 81  1  6  0  0  0
 34 82  1  6  0  0  0
 35 83  1  6  0  0  0
 36 84  1  1  0  0  0
 37 85  1  1  0  0  0
 38 86  1  6  0  0  0
 39 87  1  6  0  0  0
 40 88  1  6  0  0  0
 43 89  1  6  0  0  0
 44 90  1  1  0  0  0
 45 91  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0013607

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C54H96N10O15/c1-13-15-16-17-18-19-34(67)25-42(69)56-36(22-28(3)4)47(71)57-35(20-21-41(55)68)46(70)64-45-33(12)79-54(78)44(32(11)14-2)63-51(75)40(27-66)61-48(72)37(23-29(5)6)58-50(74)39(26-65)60-49(73)38(24-30(7)8)59-52(76)43(31(9)10)62-53(45)77/h28-40,43-45,65-67H,13-27H2,1-12H3,(H2,55,68)(H,56,69)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,72)(H,62,77)(H,63,75)(H,64,70)/t32-,33+,34+,35+,36-,37-,38+,39+,40+,43+,44-,45+/m0/s1

> <INCHI_KEY>
SBKWAHPUHRUGMG-YCDXGENYSA-N

> <FORMULA>
C54H96N10O15

> <MOLECULAR_WEIGHT>
1125.417

> <EXACT_MASS>
1124.705662431

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
122.56909098949257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
8.487842522000001

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.0400134056118366

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.624110716759119

> <JCHEM_POLAR_SURFACE_AREA>
424.38000000000005

> <JCHEM_REFRACTIVITY>
304.0848999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-18-isopropyl-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]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanediimidic 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      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  27.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.296  17.073   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  31.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001  26.950   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001  25.410   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335  29.260   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   55  N   UNK     0      17.338  19.250   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      10.669  12.320   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      13.337  15.400   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       5.335  27.720   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       9.336  25.410   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       8.002  29.260   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       5.335  24.640   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      12.003  22.330   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       6.668  20.790   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      12.003  19.250   0.000  0.00  0.00           N+0
HETATM   65  O   UNK     0       8.002  32.340   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       2.667  23.100   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      18.672  16.940   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      11.377  16.303   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.667  24.640   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.668  26.950   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       4.001  30.030   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       8.002  23.100   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      11.296  26.047   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       7.376  17.073   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   80  H   UNK     0       5.335  18.480   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.336  19.250   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.668  11.550   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.337  18.480   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.337  13.860   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.001  28.490   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      10.669  26.180   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.002  30.800   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.001  23.870   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.336  22.330   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.772  21.354   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.899  21.354   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   30                                                            
CONECT    9   31                                                            
CONECT   10   31                                                            
CONECT   11   32                                                            
CONECT   12   33                                                            
CONECT   13    1   15                                                       
CONECT   14    2   32                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   34                                                       
CONECT   20   21   35                                                       
CONECT   21   20   41                                                       
CONECT   22   28   36                                                       
CONECT   23   29   37                                                       
CONECT   24   30   38                                                       
CONECT   25   34   42                                                       
CONECT   26   39   65                                                       
CONECT   27   40   66                                                       
CONECT   28    3    4   22                                                  
CONECT   29    5    6   23                                                  
CONECT   30    7    8   24                                                  
CONECT   31    9   10   43                                                  
CONECT   32   11   14   44   80                                             
CONECT   33   12   45   79   81                                             
CONECT   34   19   25   67   82                                             
CONECT   35   20   46   57   83                                             
CONECT   36   22   47   56   84                                             
CONECT   37   23   48   58   85                                             
CONECT   38   24   49   59   86                                             
CONECT   39   26   50   60   87                                             
CONECT   40   27   51   61   88                                             
CONECT   41   21   55   68                                                  
CONECT   42   25   56   69                                                  
CONECT   43   31   52   62   89                                             
CONECT   44   32   54   63   90                                             
CONECT   45   33   53   64   91                                             
CONECT   46   35   64   70                                                  
CONECT   47   36   57   71                                                  
CONECT   48   37   61   72                                                  
CONECT   49   38   60   73                                                  
CONECT   50   39   58   74                                                  
CONECT   51   40   63   75                                                  
CONECT   52   43   59   76                                                  
CONECT   53   45   62   77                                                  
CONECT   54   44   78   79                                                  
CONECT   55   41                                                            
CONECT   56   36   42                                                       
CONECT   57   35   47                                                       
CONECT   58   37   50                                                       
CONECT   59   38   52                                                       
CONECT   60   39   49                                                       
CONECT   61   40   48                                                       
CONECT   62   43   53                                                       
CONECT   63   44   51                                                       
CONECT   64   45   46                                                       
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   34                                                            
CONECT   68   41                                                            
CONECT   69   42                                                            
CONECT   70   46                                                            
CONECT   71   47                                                            
CONECT   72   48                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75   51                                                            
CONECT   76   52                                                            
CONECT   77   53                                                            
CONECT   78   54                                                            
CONECT   79   33   54                                                       
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   40                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  182    0
END

Synonyms

Value	Source
(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-Butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2-oxo-18-(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanediimidate	Generator

Molecular Formula

C₅₄H₉₆N₁₀O₁₅

Average Mass

1125.417

Monoisotopic Mass

1124.705662431

IUPAC Name

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

Traditional Name

(2R)-N-[(3S,6R,9S,12R,15R,18R,21R,22R)-3-[(2S)-butan-2-yl]-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-18-isopropyl-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]-2-{[(2S)-2-{[(3R)-1,3-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}pentanediimidic acid

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCC)CC(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@]([H])(CCC(O)=N)C(O)=N[C@@]1([H])C(O)=N[C@]([H])(C(C)C)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)O[C@]1([H])C)[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C54H96N10O15/c1-13-15-16-17-18-19-34(67)25-42(69)56-36(22-28(3)4)47(71)57-35(20-21-41(55)68)46(70)64-45-33(12)79-54(78)44(32(11)14-2)63-51(75)40(27-66)61-48(72)37(23-29(5)6)58-50(74)39(26-65)60-49(73)38(24-30(7)8)59-52(76)43(31(9)10)62-53(45)77/h28-40,43-45,65-67H,13-27H2,1-12H3,(H2,55,68)(H,56,69)(H,57,71)(H,58,74)(H,59,76)(H,60,73)(H,61,72)(H,62,77)(H,63,75)(H,64,70)/t32-,33+,34+,35+,36-,37-,38+,39+,40+,43+,44-,45+/m0/s1

InChI Key

SBKWAHPUHRUGMG-YCDXGENYSA-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
Glutamine 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
Fatty amide
Fatty acyl
N-acyl-amine
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
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	0.029 g/L	ALOGPS
logP	2.43	ALOGPS
logP	8.49	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	424.38 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	304.08 m³·mol⁻¹	ChemAxon
Polarizability	122.57 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	350.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	187.3
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	997.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	649.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	745.4
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	90.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3357.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	133.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	251.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	359.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	67.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	142.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	246.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	9.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	67.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	220.3
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	606.6
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1961.9
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1380.7

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

Not Available

Chemspider ID

28286331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44131976

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 Pseudodesmin A (MMDBc0013607)

MOL for #<Metabolite:0x00007f2e06de0f40>

3D MOL for #<Metabolite:0x00007f2e06de0f40>

3D SDF for #<Metabolite:0x00007f2e06de0f40>

3D-SDF for #<Metabolite:0x00007f2e06de0f40>

PDB for #<Metabolite:0x00007f2e06de0f40>

3D PDB for #<Metabolite:0x00007f2e06de0f40>

SMILES for #<Metabolite:0x00007f2e06de0f40>

INCHI for #<Metabolite:0x00007f2e06de0f40>

Structure for #<Metabolite:0x00007f2e06de0f40>

3D Structure for #<Metabolite:0x00007f2e06de0f40>