MiMeDB: Showing metabocard for Massetolide A (MMDBc0001925)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-14 20:24:57 UTC

Update Date

2025-10-07 16:04:32 UTC

Metabolite ID

MMDBc0001925

Metabolite Identification

Common Name

Massetolide A

Description

Massetolide A is a cyclic lipopeptide belonging to the class of biosurfactants. It is produced by certain strains of Pseudomonas and has been shown to possess biocontrol properties; however, a transposon mutation in the massC homolog gene, part of the massetolide A lipopeptide biosynthesis cluster, reduced the biocontrol efficiency (PMID:39383903 ). Phylogenetic studies have identified strains that produce massetolide A-like biosurfactants, indicating its significance within the biosurfactant-producing Pseudomonas species (PMID:33608298 ). Additionally, research has predicted that massetolide A is among a limited number of metabolites, which also include an angucycline group polyketide and a surfactin-like lipopeptide (PMID:32638044 ). The regulation of massetolide A biosynthesis involves the Rsm system, specifically the repressor proteins RsmA and RsmE, along with the LuxR-type transcriptional regulator MassAR (PMID:25488342 ). Despite its potential applications, the literature on massetolide A's role in stimulating alkane mineralization and its utility for bioremediation remains sparse (PMID:25216581 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305142122242D          

 93 93  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
    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
    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
    7.1447   12.3750    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  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  2  0  0  0  0  0  0  0  0  0
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    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  0  0  0  0  0  0  0  0  0  0
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    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
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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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    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
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    4.2868   16.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 23  1  0  0  0  0
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 31  8  1  0  0  0  0
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 32 14  1  0  0  0  0
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M  END


  Mrv1652305142122242D          

 93 93  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
    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
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    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
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    5.7158    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    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
    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
    3.9513    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
    7.1447   13.2000    0.0000 H   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  3  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 21  1  0  0  0  0
 29  4  1  0  0  0  0
 29  5  1  0  0  0  0
 29 23  1  0  0  0  0
 30  6  1  0  0  0  0
 30  7  1  0  0  0  0
 30 24  1  0  0  0  0
 31  8  1  0  0  0  0
 31  9  1  0  0  0  0
 31 25  1  0  0  0  0
 32 10  1  0  0  0  0
 32 14  1  0  0  0  0
 33 11  1  0  0  0  0
 33 15  1  0  0  0  0
 34 12  1  0  0  0  0
 35 20  1  0  0  0  0
 35 26  1  0  0  0  0
 36 21  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39 25  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 42 26  1  0  0  0  0
 43 22  1  0  0  0  0
 44 32  1  0  0  0  0
 45 33  1  0  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 40  1  0  0  0  0
 52 41  1  0  0  0  0
 53 44  1  0  0  0  0
 54 46  1  0  0  0  0
 55 45  1  0  0  0  0
 56 37  1  4  0  0  0
 56 42  2  0  0  0  0
 57 36  1  4  0  0  0
 57 48  2  0  0  0  0
 58 38  1  4  0  0  0
 58 51  2  0  0  0  0
 59 39  1  4  0  0  0
 59 53  2  0  0  0  0
 60 40  1  4  0  0  0
 60 50  2  0  0  0  0
 61 41  1  4  0  0  0
 61 49  2  0  0  0  0
 62 44  1  4  0  0  0
 62 54  2  0  0  0  0
 63 45  1  4  0  0  0
 63 52  2  0  0  0  0
 64 46  1  4  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  6  0  0  0
 68 42  1  0  0  0  0
 69 43  2  0  0  0  0
 70 43  1  0  0  0  0
 71 47  1  0  0  0  0
 72 48  1  0  0  0  0
 73 49  1  0  0  0  0
 74 50  1  0  0  0  0
 75 51  1  0  0  0  0
 76 52  1  0  0  0  0
 77 53  1  0  0  0  0
 78 54  1  0  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 32  1  0  0  0  0
 82 33  1  0  0  0  0
 83 34  1  0  0  0  0
 35 84  1  6  0  0  0
 85 36  1  0  0  0  0
 86 37  1  0  0  0  0
 87 38  1  0  0  0  0
 88 39  1  0  0  0  0
 89 40  1  0  0  0  0
 90 41  1  0  0  0  0
 91 44  1  0  0  0  0
 92 45  1  0  0  0  0
 93 46  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0001925

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(CCCCCCC)CC(O)=NC([H])(CC(C)C)C(O)=NC([H])(CCC(O)=O)C(O)=NC1([H])C(O)=NC([H])(C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CO)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CO)C(O)=NC([H])(C(=O)OC1([H])C)C([H])(C)CC)C([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C55H97N9O16/c1-13-16-17-18-19-20-35(67)26-42(68)56-37(23-29(4)5)48(72)57-36(21-22-43(69)70)47(71)64-46-34(12)80-55(79)45(33(11)15-3)63-52(76)41(28-66)61-49(73)38(24-30(6)7)58-51(75)40(27-65)60-50(74)39(25-31(8)9)59-53(77)44(32(10)14-2)62-54(46)78/h29-41,44-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,74)(H,61,73)(H,62,78)(H,63,76)(H,64,71)(H,69,70)/t32?,33?,34?,35-,36?,37?,38?,39?,40?,41?,44?,45?,46?/m1/s1

> <INCHI_KEY>
JAYJEXYYCNLGOQ-FFHBUIIJSA-N

> <FORMULA>
C55H97N9O16

> <MOLECULAR_WEIGHT>
1140.428

> <EXACT_MASS>
1139.705328079

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
177

> <JCHEM_AVERAGE_POLARIZABILITY>
122.65609154522346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
8.919749673666669

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.029863564069501

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6192696189436053

> <JCHEM_POLAR_SURFACE_AREA>
417.6000000000001

> <JCHEM_REFRACTIVITY>
295.9270999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 14-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-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       4.001  19.250   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003  10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  25.410   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  27.720   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  30.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  30.030   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      13.337  23.100   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  13.090   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  12.320   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  17.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.004  16.940   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  27.720   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  27.720   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      12.003  23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.668  19.250   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       6.668  30.030   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335  23.100   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      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.669  23.100   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002  20.020   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       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       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       7.376  17.073   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       5.335  18.480   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.336  19.250   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.668  11.550   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.337  18.480   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      13.337  13.860   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.001  28.490   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      10.669  26.180   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       8.772  21.354   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.899  21.354   0.000  0.00  0.00           H+0
CONECT    1   13                                                            
CONECT    2   14                                                            
CONECT    3   15                                                            
CONECT    4   29                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   31                                                            
CONECT   10   32                                                            
CONECT   11   33                                                            
CONECT   12   34                                                            
CONECT   13    1   16                                                       
CONECT   14    2   32                                                       
CONECT   15    3   33                                                       
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   35                                                       
CONECT   21   22   36                                                       
CONECT   22   21   43                                                       
CONECT   23   29   37                                                       
CONECT   24   30   38                                                       
CONECT   25   31   39                                                       
CONECT   26   35   42                                                       
CONECT   27   40   65                                                       
CONECT   28   41   66                                                       
CONECT   29    4    5   23                                                  
CONECT   30    6    7   24                                                  
CONECT   31    8    9   25                                                  
CONECT   32   10   14   44   81                                             
CONECT   33   11   15   45   82                                             
CONECT   34   12   46   80   83                                             
CONECT   35   20   26   67   84                                             
CONECT   36   21   47   57   85                                             
CONECT   37   23   48   56   86                                             
CONECT   38   24   49   58   87                                             
CONECT   39   25   50   59   88                                             
CONECT   40   27   51   60   89                                             
CONECT   41   28   52   61   90                                             
CONECT   42   26   56   68                                                  
CONECT   43   22   69   70                                                  
CONECT   44   32   53   62   91                                             
CONECT   45   33   55   63   92                                             
CONECT   46   34   54   64   93                                             
CONECT   47   36   64   71                                                  
CONECT   48   37   57   72                                                  
CONECT   49   38   61   73                                                  
CONECT   50   39   60   74                                                  
CONECT   51   40   58   75                                                  
CONECT   52   41   63   76                                                  
CONECT   53   44   59   77                                                  
CONECT   54   46   62   78                                                  
CONECT   55   45   79   80                                                  
CONECT   56   37   42                                                       
CONECT   57   36   48                                                       
CONECT   58   38   51                                                       
CONECT   59   39   53                                                       
CONECT   60   40   50                                                       
CONECT   61   41   49                                                       
CONECT   62   44   54                                                       
CONECT   63   45   52                                                       
CONECT   64   46   47                                                       
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   35                                                            
CONECT   68   42                                                            
CONECT   69   43                                                            
CONECT   70   43                                                            
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   32                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  186    0
END

Synonyms

Not Available

Molecular Formula

C₅₅H₉₇N₉O₁₆

Average Mass

1140.428

Monoisotopic Mass

1139.705328079

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(CCCCCCC)CC(O)=NC([H])(CC(C)C)C(O)=NC([H])(CCC(O)=O)C(O)=NC1([H])C(O)=NC([H])(C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CO)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CO)C(O)=NC([H])(C(=O)OC1([H])C)C([H])(C)CC)C([H])(C)CC

InChI Identifier

InChI=1S/C55H97N9O16/c1-13-16-17-18-19-20-35(67)26-42(68)56-37(23-29(4)5)48(72)57-36(21-22-43(69)70)47(71)64-46-34(12)80-55(79)45(33(11)15-3)63-52(76)41(28-66)61-49(73)38(24-30(6)7)58-51(75)40(27-65)60-50(74)39(25-31(8)9)59-53(77)44(32(10)14-2)62-54(46)78/h29-41,44-46,65-67H,13-28H2,1-12H3,(H,56,68)(H,57,72)(H,58,75)(H,59,77)(H,60,74)(H,61,73)(H,62,78)(H,63,76)(H,64,71)(H,69,70)/t32?,33?,34?,35-,36?,37?,38?,39?,40?,41?,44?,45?,46?/m1/s1

InChI Key

JAYJEXYYCNLGOQ-FFHBUIIJSA-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	0.024 g/L	ALOGPS
logP	2.43	ALOGPS
logP	8.92	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.62	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	417.6 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	295.93 m³·mol⁻¹	ChemAxon
Polarizability	122.66 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 (void)	2025-10-23	286.7
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	172.8
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	1052.8
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	719.9
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	888.3
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	91.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	3646.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (void)	2025-10-23	134.6
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	292.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	430.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	53.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	141.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	271.3
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	10.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	63.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	239.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	654.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	2312.3
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1557.6

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

Not Available

Chemspider ID

78445484

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139583399

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 A (MMDBc0001925)

MOL for #<Metabolite:0x00007f2e38572930>

3D MOL for #<Metabolite:0x00007f2e38572930>

3D SDF for #<Metabolite:0x00007f2e38572930>

3D-SDF for #<Metabolite:0x00007f2e38572930>

PDB for #<Metabolite:0x00007f2e38572930>

3D PDB for #<Metabolite:0x00007f2e38572930>

SMILES for #<Metabolite:0x00007f2e38572930>

INCHI for #<Metabolite:0x00007f2e38572930>

Structure for #<Metabolite:0x00007f2e38572930>

3D Structure for #<Metabolite:0x00007f2e38572930>