MiMeDB: Showing metabocard for Massetolide D (MMDBc0007847)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:53:12 UTC

Update Date

2022-08-31 06:27:49 UTC

Metabolite ID

MMDBc0007847

Metabolite Identification

Common Name

Massetolide D

Description

Massetolide D 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. Based on a literature review very few articles have been published on Massetolide D.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102532D          

 92 92  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
    7.8592   12.7875    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
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    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
    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
    7.1447   12.3750    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
    3.5724   10.3125    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
    2.8579   10.7250    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
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  1  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  1  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
    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
    5.0013    7.0125    0.0000 C   0  0  0  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
    5.7158   12.3750    0.0000 C   0  0  2  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
    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
    3.5724   11.1375    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
    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
    5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    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
    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
    3.5724    9.4875    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
    7.1447   13.2000    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
    4.6993   11.4395    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
    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
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29 22  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 23  1  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 32 10  1  0  0  0  0
 32 25  1  0  0  0  0
 33 11  1  0  0  0  0
 33 14  1  0  0  0  0
 34 12  1  0  0  0  0
 35 19  1  0  0  0  0
 35 26  1  0  0  0  0
 36 20  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  6  0  0  0
 39 24  1  6  0  0  0
 40 25  1  1  0  0  0
 41 27  1  1  0  0  0
 42 28  1  1  0  0  0
 43 26  1  0  0  0  0
 44 21  1  0  0  0  0
 45 33  1  6  0  0  0
 46 34  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 41  1  0  0  0  0
 52 42  1  0  0  0  0
 53 45  1  0  0  0  0
 54 46  1  0  0  0  0
 55 40  1  0  0  0  0
 37 56  1  1  0  0  0
 56 43  2  0  0  0  0
 36 57  1  6  0  0  0
 57 48  2  0  0  0  0
 58 38  1  0  0  0  0
 58 51  2  0  0  0  0
 59 39  1  0  0  0  0
 59 53  2  0  0  0  0
 60 40  1  0  0  0  0
 60 52  2  0  0  0  0
 61 41  1  0  0  0  0
 61 50  2  0  0  0  0
 62 42  1  0  0  0  0
 62 49  2  0  0  0  0
 63 45  1  0  0  0  0
 63 54  2  0  0  0  0
 46 64  1  1  0  0  0
 64 47  2  0  0  0  0
 65 27  1  0  0  0  0
 66 28  1  0  0  0  0
 35 67  1  1  0  0  0
 43 68  1  4  0  0  0
 69 44  2  0  0  0  0
 70 44  1  0  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
 54 78  1  4  0  0  0
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 80 34  1  0  0  0  0
 80 55  1  0  0  0  0
 81 33  1  0  0  0  0
 82 34  1  0  0  0  0
 35 83  1  1  0  0  0
 36 84  1  6  0  0  0
 37 85  1  1  0  0  0
 38 86  1  1  0  0  0
 39 87  1  1  0  0  0
 40 88  1  1  0  0  0
 41 89  1  6  0  0  0
 42 90  1  6  0  0  0
 45 91  1  6  0  0  0
 46 92  1  1  0  0  0
M  END


  Mrv1652305152102532D          

 92 92  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
    7.8592   12.7875    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
    2.1434   10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   11.5500    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
    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
    7.1447   12.3750    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
    3.5724   10.3125    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
    2.8579   10.7250    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
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 C   0  0  1  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  1  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
    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
    5.0013    7.0125    0.0000 C   0  0  0  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
    5.7158   12.3750    0.0000 C   0  0  2  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
    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
    3.5724   11.1375    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
    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
    5.0013    7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   10.3125    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
    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
    3.5724    9.4875    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
    7.1447   13.2000    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
    4.6993   11.4395    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
    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
 29  3  1  0  0  0  0
 29  4  1  0  0  0  0
 29 22  1  0  0  0  0
 30  5  1  0  0  0  0
 30  6  1  0  0  0  0
 30 23  1  0  0  0  0
 31  7  1  0  0  0  0
 31  8  1  0  0  0  0
 31 24  1  0  0  0  0
 32  9  1  0  0  0  0
 32 10  1  0  0  0  0
 32 25  1  0  0  0  0
 33 11  1  0  0  0  0
 33 14  1  0  0  0  0
 34 12  1  0  0  0  0
 35 19  1  0  0  0  0
 35 26  1  0  0  0  0
 36 20  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  6  0  0  0
 39 24  1  6  0  0  0
 40 25  1  1  0  0  0
 41 27  1  1  0  0  0
 42 28  1  1  0  0  0
 43 26  1  0  0  0  0
 44 21  1  0  0  0  0
 45 33  1  6  0  0  0
 46 34  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 41  1  0  0  0  0
 52 42  1  0  0  0  0
 53 45  1  0  0  0  0
 54 46  1  0  0  0  0
 55 40  1  0  0  0  0
 37 56  1  1  0  0  0
 56 43  2  0  0  0  0
 36 57  1  6  0  0  0
 57 48  2  0  0  0  0
 58 38  1  0  0  0  0
 58 51  2  0  0  0  0
 59 39  1  0  0  0  0
 59 53  2  0  0  0  0
 60 40  1  0  0  0  0
 60 52  2  0  0  0  0
 61 41  1  0  0  0  0
 61 50  2  0  0  0  0
 62 42  1  0  0  0  0
 62 49  2  0  0  0  0
 63 45  1  0  0  0  0
 63 54  2  0  0  0  0
 46 64  1  1  0  0  0
 64 47  2  0  0  0  0
 65 27  1  0  0  0  0
 66 28  1  0  0  0  0
 35 67  1  1  0  0  0
 43 68  1  4  0  0  0
 69 44  2  0  0  0  0
 70 44  1  0  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
 54 78  1  4  0  0  0
 79 55  2  0  0  0  0
 80 34  1  0  0  0  0
 80 55  1  0  0  0  0
 81 33  1  0  0  0  0
 82 34  1  0  0  0  0
 35 83  1  1  0  0  0
 36 84  1  6  0  0  0
 37 85  1  1  0  0  0
 38 86  1  1  0  0  0
 39 87  1  1  0  0  0
 40 88  1  1  0  0  0
 41 89  1  6  0  0  0
 42 90  1  6  0  0  0
 45 91  1  6  0  0  0
 46 92  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007847

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](O)(CCCCCCC)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])(CC(C)C)C(=O)OC1([H])C)C([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C55H97N9O16/c1-13-15-16-17-18-19-35(67)26-43(68)56-37(22-29(3)4)48(72)57-36(20-21-44(69)70)47(71)64-46-34(12)80-55(79)40(25-32(9)10)60-52(76)42(28-66)62-49(73)38(23-30(5)6)58-51(75)41(27-65)61-50(74)39(24-31(7)8)59-53(77)45(33(11)14-2)63-54(46)78/h29-42,45-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,76)(H,61,74)(H,62,73)(H,63,78)(H,64,71)(H,69,70)/t33?,34?,35-,36+,37-,38-,39-,40-,41+,42+,45+,46+/m0/s1

> <INCHI_KEY>
IFZPMYRVFZFPEF-BHIPKSDRSA-N

> <FORMULA>
C55H97N9O16

> <MOLECULAR_WEIGHT>
1140.428

> <EXACT_MASS>
1139.705328079

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
123.20040395579315

> <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)-18-(butan-2-yl)-5,8,11,14,17,20-hexahydroxy-6,12-bis(hydroxymethyl)-22-methyl-3,9,15-tris(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-dihydroxydecylidene]amino}-1-hydroxy-4-methylpentylidene]amino}butanoic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
8.84179594366667

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0248729887763415

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.61487840373631

> <JCHEM_POLAR_SURFACE_AREA>
417.6000000000001

> <JCHEM_REFRACTIVITY>
296.0040999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-{[(2S)-2-{[(3S)-1,3-dihydroxydecylidene]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-3,9,15-tris(2-methylpropyl)-2-oxo-18-(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      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.670  23.870   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       4.001  19.250   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  25.410   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      13.337  23.100   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       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  31.570   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  26.950   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.001  25.410   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       5.335  29.260   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.668  22.330   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      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+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       6.668  20.790   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       8.002  29.260   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       5.335  24.640   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      12.003  22.330   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       9.336  14.630   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      17.338  19.250   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      18.672  16.940   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      11.377  16.303   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.667  24.640   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       4.001  30.030   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       8.002  23.100   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      11.296  26.047   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       6.668  17.710   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   81  H   UNK     0      13.337  24.640   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0       9.336  19.250   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       6.668  11.550   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      13.337  18.480   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.337  13.860   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.001  28.490   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.669  26.180   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.772  21.354   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.002  30.800   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.001  23.870   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.336  22.330   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.899  21.354   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   29                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   31                                                            
CONECT    9   32                                                            
CONECT   10   32                                                            
CONECT   11   33                                                            
CONECT   12   34                                                            
CONECT   13    1   15                                                       
CONECT   14    2   33                                                       
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   35                                                       
CONECT   20   21   36                                                       
CONECT   21   20   44                                                       
CONECT   22   29   37                                                       
CONECT   23   30   38                                                       
CONECT   24   31   39                                                       
CONECT   25   32   40                                                       
CONECT   26   35   43                                                       
CONECT   27   41   65                                                       
CONECT   28   42   66                                                       
CONECT   29    3    4   22                                                  
CONECT   30    5    6   23                                                  
CONECT   31    7    8   24                                                  
CONECT   32    9   10   25                                                  
CONECT   33   11   14   45   81                                             
CONECT   34   12   46   80   82                                             
CONECT   35   19   26   67   83                                             
CONECT   36   20   47   57   84                                             
CONECT   37   22   48   56   85                                             
CONECT   38   23   49   58   86                                             
CONECT   39   24   50   59   87                                             
CONECT   40   25   55   60   88                                             
CONECT   41   27   51   61   89                                             
CONECT   42   28   52   62   90                                             
CONECT   43   26   56   68                                                  
CONECT   44   21   69   70                                                  
CONECT   45   33   53   63   91                                             
CONECT   46   34   54   64   92                                             
CONECT   47   36   64   71                                                  
CONECT   48   37   57   72                                                  
CONECT   49   38   62   73                                                  
CONECT   50   39   61   74                                                  
CONECT   51   41   58   75                                                  
CONECT   52   42   60   76                                                  
CONECT   53   45   59   77                                                  
CONECT   54   46   63   78                                                  
CONECT   55   40   79   80                                                  
CONECT   56   37   43                                                       
CONECT   57   36   48                                                       
CONECT   58   38   51                                                       
CONECT   59   39   53                                                       
CONECT   60   40   52                                                       
CONECT   61   41   50                                                       
CONECT   62   42   49                                                       
CONECT   63   45   54                                                       
CONECT   64   46   47                                                       
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   35                                                            
CONECT   68   43                                                            
CONECT   69   44                                                            
CONECT   70   44                                                            
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   55                                                            
CONECT   80   34   55                                                       
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   41                                                            
CONECT   90   42                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
MASTER        0    0    0    0    0    0    0    0   92    0  184    0
END

Synonyms

Not Available

Molecular Formula

C₅₅H₉₇N₉O₁₆

Average Mass

1140.428

Monoisotopic Mass

1139.705328079

IUPAC Name

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

Traditional Name

(4R)-4-{[(2S)-2-{[(3S)-1,3-dihydroxydecylidene]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-3,9,15-tris(2-methylpropyl)-2-oxo-18-(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)(CCCCCCC)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])(CC(C)C)C(=O)OC1([H])C)C([H])(C)CC

InChI Identifier

InChI=1S/C55H97N9O16/c1-13-15-16-17-18-19-35(67)26-43(68)56-37(22-29(3)4)48(72)57-36(20-21-44(69)70)47(71)64-46-34(12)80-55(79)40(25-32(9)10)60-52(76)42(28-66)62-49(73)38(23-30(5)6)58-51(75)41(27-65)61-50(74)39(24-31(7)8)59-53(77)45(33(11)14-2)63-54(46)78/h29-42,45-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,76)(H,61,74)(H,62,73)(H,63,78)(H,64,71)(H,69,70)/t33?,34?,35-,36+,37-,38-,39-,40-,41+,42+,45+,46+/m0/s1

InChI Key

IFZPMYRVFZFPEF-BHIPKSDRSA-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	0.026 g/L	ALOGPS
logP	2.32	ALOGPS
logP	8.84	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.61	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	28	ChemAxon
Refractivity	296 m³·mol⁻¹	ChemAxon
Polarizability	123.2 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

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

Metabolic Reactions

Not Available

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

Source Type	Source Sub-type	Species	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

C00050158

Chemspider ID

8853097

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10677750

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 D (MMDBc0007847)

MOL for #<Metabolite:0x00007fecf445e460>

3D MOL for #<Metabolite:0x00007fecf445e460>

3D SDF for #<Metabolite:0x00007fecf445e460>

3D-SDF for #<Metabolite:0x00007fecf445e460>

PDB for #<Metabolite:0x00007fecf445e460>

3D PDB for #<Metabolite:0x00007fecf445e460>

SMILES for #<Metabolite:0x00007fecf445e460>

INCHI for #<Metabolite:0x00007fecf445e460>

Structure for #<Metabolite:0x00007fecf445e460>

3D Structure for #<Metabolite:0x00007fecf445e460>