MiMeDB: Showing metabocard for Massetolide E (MMDBc0005848)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 23:17:23 UTC

Update Date

2025-10-07 16:05:04 UTC

Metabolite ID

MMDBc0005848

Metabolite Identification

Common Name

Massetolide E

Description

Massetolide E is a cyclic lipopeptide belonging to the viscosin subfamily, which is a class of biosurfactants known for their surface-active properties. This metabolite has garnered attention in biomedical research due to its potential applications in combating pathogenic bacteria. Specifically, it is produced by certain strains of bacteria, as evidenced by genomic and biochemical analyses that demonstrate the role of MYb11 and MYb12 in its biosynthesis (PMID:30827913 ). Massetolide E, along with other members of the viscosin group, is associated with the white-line-inducing principle (WLIP), highlighting its structural and functional significance in microbial interactions (PMID:34180603 ). The unique chemical structure of cyclic lipopeptides like massetolide E contributes to their efficacy as antimicrobial agents, making them of interest for further exploration in both microbiology and potential therapeutic applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152101172D          

 89 89  0  0  1  0            999 V2000
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    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    2.8579   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0513    9.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 13  1  0  0  0  0
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M  END


  Mrv1652305152101172D          

 89 89  0  0  1  0            999 V2000
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    7.8592    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   12.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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    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
    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 13  1  0  0  0  0
 15 14  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
 20 19  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 21  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 22  1  0  0  0  0
 29  6  1  0  0  0  0
 29  7  1  0  0  0  0
 29 23  1  0  0  0  0
 30  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31 10  1  0  0  0  0
 31 11  1  0  0  0  0
 32 12  1  0  0  0  0
 33 18  1  0  0  0  0
 33 24  1  0  0  0  0
 34 19  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  6  0  0  0
 37 23  1  6  0  0  0
 38 25  1  1  0  0  0
 39 26  1  1  0  0  0
 40 24  1  0  0  0  0
 41 20  1  0  0  0  0
 42 30  1  6  0  0  0
 43 31  1  1  0  0  0
 44 32  1  0  0  0  0
 45 34  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 42  1  0  0  0  0
 52 44  1  0  0  0  0
 53 43  1  0  0  0  0
 35 54  1  1  0  0  0
 54 40  2  0  0  0  0
 34 55  1  6  0  0  0
 55 46  2  0  0  0  0
 56 36  1  0  0  0  0
 56 49  2  0  0  0  0
 57 37  1  0  0  0  0
 57 51  2  0  0  0  0
 58 38  1  0  0  0  0
 58 48  2  0  0  0  0
 59 39  1  0  0  0  0
 59 47  2  0  0  0  0
 60 42  1  0  0  0  0
 60 52  2  0  0  0  0
 61 43  1  0  0  0  0
 61 50  2  0  0  0  0
 44 62  1  1  0  0  0
 62 45  2  0  0  0  0
 63 25  1  0  0  0  0
 64 26  1  0  0  0  0
 33 65  1  1  0  0  0
 40 66  1  4  0  0  0
 67 41  2  0  0  0  0
 68 41  1  0  0  0  0
 45 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
 77 53  2  0  0  0  0
 78 32  1  0  0  0  0
 78 53  1  0  0  0  0
 79 32  1  0  0  0  0
 33 80  1  1  0  0  0
 34 81  1  6  0  0  0
 35 82  1  1  0  0  0
 36 83  1  1  0  0  0
 37 84  1  1  0  0  0
 38 85  1  6  0  0  0
 39 86  1  6  0  0  0
 42 87  1  6  0  0  0
 43 88  1  1  0  0  0
 44 89  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0005848

> <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(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(C)C)C(=O)OC1([H])C

> <INCHI_IDENTIFIER>
InChI=1S/C53H93N9O16/c1-13-14-15-16-17-18-33(65)24-40(66)54-35(21-27(2)3)46(70)55-34(19-20-41(67)68)45(69)62-44-32(12)78-53(77)43(31(10)11)61-50(74)39(26-64)59-47(71)36(22-28(4)5)56-49(73)38(25-63)58-48(72)37(23-29(6)7)57-51(75)42(30(8)9)60-52(44)76/h27-39,42-44,63-65H,13-26H2,1-12H3,(H,54,66)(H,55,70)(H,56,73)(H,57,75)(H,58,72)(H,59,71)(H,60,76)(H,61,74)(H,62,69)(H,67,68)/t32?,33-,34+,35-,36-,37-,38+,39+,42+,43-,44+/m0/s1

> <INCHI_KEY>
GUMIALLQHODSIG-AQCLPQFOSA-N

> <FORMULA>
C53H93N9O16

> <MOLECULAR_WEIGHT>
1112.374

> <EXACT_MASS>
1111.674027951

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
118.98159684786295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_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-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
8.030612343666668

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0133173086160316

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6004077672574133

> <JCHEM_POLAR_SURFACE_AREA>
417.6000000000001

> <JCHEM_REFRACTIVITY>
286.7250999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.49e-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)-3,18-diisopropyl-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}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  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  27.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  30.030   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337  23.100   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  25.410   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  20.020   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       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  27.720   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668  31.570   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  22.330   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  26.950   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669  29.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  19.250   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  13.090   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.337  16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  26.950   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336  26.950   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335  23.100   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336  13.090   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      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  17.710   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.001  25.410   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.002  27.720   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.335  29.260   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.669  24.640   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.003  20.790   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0      10.669  12.320   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      13.337  15.400   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0       5.335  27.720   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       9.336  25.410   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       8.002  29.260   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       5.335  24.640   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      12.003  22.330   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       6.668  20.790   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      12.003  19.250   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0       8.002  32.340   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.667  23.100   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       6.668  14.630   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       9.336  14.630   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      17.338  19.250   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      11.377  16.303   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       2.667  24.640   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       6.668  26.950   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       4.001  30.030   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.002  23.100   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.296  26.047   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.337  20.020   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       7.376  17.073   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       9.336  17.710   0.000  0.00  0.00           O+0
HETATM   79  H   UNK     0       9.336  19.250   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.668  11.550   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.337  18.480   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      13.337  13.860   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.001  28.490   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.669  26.180   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.002  30.800   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.001  23.870   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.336  22.330   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       9.899  21.354   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   30                                                            
CONECT   10   31                                                            
CONECT   11   31                                                            
CONECT   12   32                                                            
CONECT   13    1   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   33                                                       
CONECT   19   20   34                                                       
CONECT   20   19   41                                                       
CONECT   21   27   35                                                       
CONECT   22   28   36                                                       
CONECT   23   29   37                                                       
CONECT   24   33   40                                                       
CONECT   25   38   63                                                       
CONECT   26   39   64                                                       
CONECT   27    2    3   21                                                  
CONECT   28    4    5   22                                                  
CONECT   29    6    7   23                                                  
CONECT   30    8    9   42                                                  
CONECT   31   10   11   43                                                  
CONECT   32   12   44   78   79                                             
CONECT   33   18   24   65   80                                             
CONECT   34   19   45   55   81                                             
CONECT   35   21   46   54   82                                             
CONECT   36   22   47   56   83                                             
CONECT   37   23   48   57   84                                             
CONECT   38   25   49   58   85                                             
CONECT   39   26   50   59   86                                             
CONECT   40   24   54   66                                                  
CONECT   41   20   67   68                                                  
CONECT   42   30   51   60   87                                             
CONECT   43   31   53   61   88                                             
CONECT   44   32   52   62   89                                             
CONECT   45   34   62   69                                                  
CONECT   46   35   55   70                                                  
CONECT   47   36   59   71                                                  
CONECT   48   37   58   72                                                  
CONECT   49   38   56   73                                                  
CONECT   50   39   61   74                                                  
CONECT   51   42   57   75                                                  
CONECT   52   44   60   76                                                  
CONECT   53   43   77   78                                                  
CONECT   54   35   40                                                       
CONECT   55   34   46                                                       
CONECT   56   36   49                                                       
CONECT   57   37   51                                                       
CONECT   58   38   48                                                       
CONECT   59   39   47                                                       
CONECT   60   42   52                                                       
CONECT   61   43   50                                                       
CONECT   62   44   45                                                       
CONECT   63   25                                                            
CONECT   64   26                                                            
CONECT   65   33                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   41                                                            
CONECT   69   45                                                            
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   32   53                                                       
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   42                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  178    0
END

Synonyms

Not Available

Molecular Formula

C₅₃H₉₃N₉O₁₆

Average Mass

1112.374

Monoisotopic Mass

1111.674027951

IUPAC 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-9,15-bis(2-methylpropyl)-2-oxo-3,18-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-21-yl]-C-hydroxycarbonimidoyl}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)-3,18-diisopropyl-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}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(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(C)C)C(=O)OC1([H])C

InChI Identifier

InChI=1S/C53H93N9O16/c1-13-14-15-16-17-18-33(65)24-40(66)54-35(21-27(2)3)46(70)55-34(19-20-41(67)68)45(69)62-44-32(12)78-53(77)43(31(10)11)61-50(74)39(26-64)59-47(71)36(22-28(4)5)56-49(73)38(25-63)58-48(72)37(23-29(6)7)57-51(75)42(30(8)9)60-52(44)76/h27-39,42-44,63-65H,13-26H2,1-12H3,(H,54,66)(H,55,70)(H,56,73)(H,57,75)(H,58,72)(H,59,71)(H,60,76)(H,61,74)(H,62,69)(H,67,68)/t32?,33-,34+,35-,36-,37-,38+,39+,42+,43-,44+/m0/s1

InChI Key

GUMIALLQHODSIG-AQCLPQFOSA-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	0.025 g/L	ALOGPS
logP	2.23	ALOGPS
logP	8.03	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.6	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	26	ChemAxon
Refractivity	286.73 m³·mol⁻¹	ChemAxon
Polarizability	118.98 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	350.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	183.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	982.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	662.3
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	765.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	88.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3355.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	130.8
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	281.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	364.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	63.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	136.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	240.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	9.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	66.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	205.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	602.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2044.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1401.6

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

C00050159

Chemspider ID

8947867

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10772552

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 E (MMDBc0005848)

MOL for #<Metabolite:0x00007f9ac81e2c28>

3D MOL for #<Metabolite:0x00007f9ac81e2c28>

3D SDF for #<Metabolite:0x00007f9ac81e2c28>

3D-SDF for #<Metabolite:0x00007f9ac81e2c28>

PDB for #<Metabolite:0x00007f9ac81e2c28>

3D PDB for #<Metabolite:0x00007f9ac81e2c28>

SMILES for #<Metabolite:0x00007f9ac81e2c28>

INCHI for #<Metabolite:0x00007f9ac81e2c28>

Structure for #<Metabolite:0x00007f9ac81e2c28>

3D Structure for #<Metabolite:0x00007f9ac81e2c28>