MiMeDB: Showing metabocard for Enterocin A (MMDBc0015972)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 06:42:34 UTC

Update Date

2025-10-07 16:06:29 UTC

Metabolite ID

MMDBc0015972

Metabolite Identification

Common Name

Enterocin A

Description

Enterocin A is a class II bacteriocin, a type of antimicrobial peptide derived from Enterococcus faecium. Its synthesis involves a complete genetic cassette that encodes the mature form of enterocin A, which can be expressed in various host systems, including Escherichia coli and Saccharomyces cerevisiae. In E. coli, optimized expression conditions lead to the production of recombinant leaderless enterocin A, primarily as inclusion bodies, which can be purified for further study. Enterocin A exhibits potent antimicrobial activity, particularly against multidrug-resistant pathogens such as Staphylococcus aureus subsp. Its structure includes two disulphide bonds, which are critical for its biological activity, although the native operon lacks genes for accessory proteins that typically assist in disulphide bond formation. This characteristic highlights the unique pathway of enterocin A's biosynthesis and its potential applications in combating antibiotic resistance. The ability to express enterocin A in yeast also opens avenues for large-scale production, making it a valuable candidate for further research in antimicrobial applications (PMID:40936353 , PMID:40884739 ).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152108422D          

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M  END


  Mrv1652305152108422D          

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   -4.2868   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 25  1  1  0  0  0  0
 26  2  1  0  0  0  0
 27  6  2  0  0  0  0
 27  7  1  0  0  0  0
 27 15  1  0  0  0  0
 28  8  2  0  0  0  0
 28  9  1  0  0  0  0
 28 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 19  2  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 31 10  2  0  0  0  0
 31 11  1  0  0  0  0
 32 12  2  0  0  0  0
 32 13  1  0  0  0  0
 33  5  1  0  0  0  0
 34 15  1  0  0  0  0
 35 16  1  0  0  0  0
 36 17  1  0  0  0  0
 37 23  1  0  0  0  0
 38 18  1  0  0  0  0
 39 20  1  0  0  0  0
 40 21  1  0  0  0  0
 41 25  1  0  0  0  0
 42 26  1  0  0  0  0
 43 34  1  0  0  0  0
 44 37  1  0  0  0  0
 45 33  1  0  0  0  0
 46 35  1  0  0  0  0
 47 36  1  0  0  0  0
 48 41  1  0  0  0  0
 49 42  1  0  0  0  0
 50 14  1  0  0  0  0
 51 38  2  0  0  0  0
 52 41  1  0  0  0  0
 53 19  1  0  0  0  0
 53 24  2  0  0  0  0
 54 20  1  4  0  0  0
 54 43  2  0  0  0  0
 55 21  1  4  0  0  0
 55 44  2  0  0  0  0
 56 24  1  0  0  0  0
 56 29  1  0  0  0  0
 57 30  1  4  0  0  0
 57 39  2  0  0  0  0
 58 33  1  4  0  0  0
 58 40  2  0  0  0  0
 59 34  1  4  0  0  0
 59 46  2  0  0  0  0
 60 35  1  4  0  0  0
 60 45  2  0  0  0  0
 61 36  1  4  0  0  0
 61 49  2  0  0  0  0
 62 37  1  4  0  0  0
 62 47  2  0  0  0  0
 63 42  1  4  0  0  0
 63 48  2  0  0  0  0
 64 22  2  0  0  0  0
 65 23  1  0  0  0  0
 66 25  1  0  0  0  0
 67 26  1  0  0  0  0
 68 31  1  0  0  0  0
 69 32  1  0  0  0  0
 70 38  1  0  0  0  0
 71 39  1  0  0  0  0
 72 40  1  0  0  0  0
 73 43  1  0  0  0  0
 74 44  1  0  0  0  0
 75 45  1  0  0  0  0
 76 46  1  0  0  0  0
 77 47  1  0  0  0  0
 78 48  1  0  0  0  0
 79 49  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0015972

> <DATABASE_NAME>
MIME

> <SMILES>
CC(O)C(N)C(O)=NC(C(C)O)C(O)=NC(CC1=CN=CN1)C(O)=NC(CO)C(O)=NCC(O)=NC(CCCCN)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=NC(CC(O)=N)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78)

> <INCHI_KEY>
UDJYWZUEIHCKKJ-UHFFFAOYSA-N

> <FORMULA>
C49H70N14O16

> <MOLECULAR_WEIGHT>
1111.181

> <EXACT_MASS>
1110.50942223

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
149

> <JCHEM_AVERAGE_POLARIZABILITY>
113.5448310999075

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxybutylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-N-[1-({1-[({[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]hexanimidic acid

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-0.4610427259999979

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0159972086522093

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5883356597998226

> <JCHEM_POLAR_SURFACE_AREA>
536.3300000000003

> <JCHEM_REFRACTIVITY>
291.29259999999977

> <JCHEM_ROTATABLE_BOND_COUNT>
34

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxybutylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-N-[1-({1-[({[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]hexanimidic 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     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.421 -20.925   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.437 -22.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.667 -20.020   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -8.002  -6.160   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0       8.002   3.080   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0     -12.003 -16.170   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -1.897 -22.390   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0      -4.001 -11.550   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -3.913 -20.925   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      10.669  -1.540   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      -1.334  -8.470   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      -5.335 -18.480   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      -2.667 -15.400   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -9.336 -17.710   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      13.337  -0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      -6.668 -16.170   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3    4    5                                                       
CONECT    4    3   14                                                       
CONECT    5    3   33                                                       
CONECT    6   10   27                                                       
CONECT    7   11   27                                                       
CONECT    8   12   28                                                       
CONECT    9   13   28                                                       
CONECT   10    6   31                                                       
CONECT   11    7   31                                                       
CONECT   12    8   32                                                       
CONECT   13    9   32                                                       
CONECT   14    4   50                                                       
CONECT   15   27   34                                                       
CONECT   16   28   35                                                       
CONECT   17   29   36                                                       
CONECT   18   30   38                                                       
CONECT   19   29   53                                                       
CONECT   20   39   54                                                       
CONECT   21   40   55                                                       
CONECT   22   30   64                                                       
CONECT   23   37   65                                                       
CONECT   24   53   56                                                       
CONECT   25    1   41   66                                                  
CONECT   26    2   42   67                                                  
CONECT   27    6    7   15                                                  
CONECT   28    8    9   16                                                  
CONECT   29   17   19   56                                                  
CONECT   30   18   22   57                                                  
CONECT   31   10   11   68                                                  
CONECT   32   12   13   69                                                  
CONECT   33    5   45   58                                                  
CONECT   34   15   43   59                                                  
CONECT   35   16   46   60                                                  
CONECT   36   17   47   61                                                  
CONECT   37   23   44   62                                                  
CONECT   38   18   51   70                                                  
CONECT   39   20   57   71                                                  
CONECT   40   21   58   72                                                  
CONECT   41   25   48   52                                                  
CONECT   42   26   49   63                                                  
CONECT   43   34   54   73                                                  
CONECT   44   37   55   74                                                  
CONECT   45   33   60   75                                                  
CONECT   46   35   59   76                                                  
CONECT   47   36   62   77                                                  
CONECT   48   41   63   78                                                  
CONECT   49   42   61   79                                                  
CONECT   50   14                                                            
CONECT   51   38                                                            
CONECT   52   41                                                            
CONECT   53   19   24                                                       
CONECT   54   20   43                                                       
CONECT   55   21   44                                                       
CONECT   56   24   29                                                       
CONECT   57   30   39                                                       
CONECT   58   33   40                                                       
CONECT   59   34   46                                                       
CONECT   60   35   45                                                       
CONECT   61   36   49                                                       
CONECT   62   37   47                                                       
CONECT   63   42   48                                                       
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   31                                                            
CONECT   69   32                                                            
CONECT   70   38                                                            
CONECT   71   39                                                            
CONECT   72   40                                                            
CONECT   73   43                                                            
CONECT   74   44                                                            
CONECT   75   45                                                            
CONECT   76   46                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   49                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  162    0
END

Synonyms

Not Available

Molecular Formula

C₄₉H₇₀N₁₄O₁₆

Average Mass

1111.181

Monoisotopic Mass

1110.50942223

IUPAC Name

6-amino-2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxybutylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-N-[1-({1-[({[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]hexanimidic acid

Traditional Name

6-amino-2-({2-[(2-{[2-({2-[(2-amino-1,3-dihydroxybutylidene)amino]-1,3-dihydroxybutylidene}amino)-1-hydroxy-3-(3H-imidazol-4-yl)propylidene]amino}-1,3-dihydroxypropylidene)amino]-1-hydroxyethylidene}amino)-N-[1-({1-[({[1-(C-hydroxycarbonimidoyl)-3-oxopropan-2-yl]-C-hydroxycarbonimidoyl}methyl)-C-hydroxycarbonimidoyl]-2-(4-hydroxyphenyl)ethyl}-C-hydroxycarbonimidoyl)-2-(4-hydroxyphenyl)ethyl]hexanimidic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(N)C(O)=NC(C(C)O)C(O)=NC(CC1=CN=CN1)C(O)=NC(CO)C(O)=NCC(O)=NC(CCCCN)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NC(CC1=CC=C(O)C=C1)C(O)=NCC(O)=NC(CC(O)=N)C=O

InChI Identifier

InChI=1S/C49H70N14O16/c1-25(66)41(52)48(78)63-42(26(2)67)49(79)61-36(17-29-19-53-24-56-29)47(77)62-37(23-65)44(74)55-21-40(72)58-33(5-3-4-14-50)45(75)60-35(16-28-8-12-32(69)13-9-28)46(76)59-34(15-27-6-10-31(68)11-7-27)43(73)54-20-39(71)57-30(22-64)18-38(51)70/h6-13,19,22,24-26,30,33-37,41-42,65-69H,3-5,14-18,20-21,23,50,52H2,1-2H3,(H2,51,70)(H,53,56)(H,54,73)(H,55,74)(H,57,71)(H,58,72)(H,59,76)(H,60,75)(H,61,79)(H,62,77)(H,63,78)

InChI Key

UDJYWZUEIHCKKJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
Histidine or derivatives
N-acyl-alpha amino acid or derivatives
Serine or derivatives
Alpha-amino acid amide
Beta amino acid or derivatives
Amphetamine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
N-acyl-amine
Azole
Heteroaromatic compound
Imidazole
Primary carboxylic acid amide
Amino acid or derivatives
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Primary amine
Organic nitrogen compound
Primary aliphatic amine
Carbonyl group
Aldehyde
Hydrocarbon derivative
Alcohol
Organic oxide
Organonitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.069 g/L	ALOGPS
logP	0.24	ALOGPS
logP	-0.46	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.59	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	536.33 Å²	ChemAxon
Rotatable Bond Count	34	ChemAxon
Refractivity	291.29 m³·mol⁻¹	ChemAxon
Polarizability	113.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

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	877.6
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	797.2
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	223.7
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	453.1
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	489.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	234.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	609.1
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1650.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	239.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	200.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1054.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	221.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	112.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	487.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	578.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	113.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	509.8
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	995.4
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	851.1

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/Eubacteria	Firmicutes	1	Human ; Human feces	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

78444864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587481

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 Enterocin A (MMDBc0015972)

MOL for #<Metabolite:0x00005643212c2940>

3D MOL for #<Metabolite:0x00005643212c2940>

3D SDF for #<Metabolite:0x00005643212c2940>

3D-SDF for #<Metabolite:0x00005643212c2940>

PDB for #<Metabolite:0x00005643212c2940>

3D PDB for #<Metabolite:0x00005643212c2940>

SMILES for #<Metabolite:0x00005643212c2940>

INCHI for #<Metabolite:0x00005643212c2940>

Structure for #<Metabolite:0x00005643212c2940>

3D Structure for #<Metabolite:0x00005643212c2940>