MiMeDB: Showing metabocard for Enterocin EJ97 (MMDBc0011370)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:15:24 UTC

Update Date

2022-08-31 06:32:56 UTC

Metabolite ID

MMDBc0011370

Metabolite Identification

Common Name

Enterocin EJ97

Description

Enterocin EJ97 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Based on a literature review a significant number of articles have been published on Enterocin EJ97.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105152D          

128131  0  0  0  0            999 V2000
    6.5828   10.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4375   21.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7262   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2070   13.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5268   10.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1552    1.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152105152D          

128131  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0011370

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)C(N=C(O)C(CCSC)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(C)N=C(O)C(CC(C)C)N=C(O)C(N)CCSC)C(O)=NC(CCCCN)C(O)=NC(CCCCN)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CC(O)=N)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(C)C=C1)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120)

> <INCHI_KEY>
GJEPXAJQTZPUNG-UHFFFAOYSA-N

> <FORMULA>
C88H144N20O18S2

> <MOLECULAR_WEIGHT>
1834.36

> <EXACT_MASS>
1833.040890225

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
272

> <JCHEM_AVERAGE_POLARIZABILITY>
200.9339670865676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-[(6-amino-2-{[2-({2-[(2-{[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyhexylidene)amino]-N-[1-(2-{[1-(2-{[1-({2-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-(4-methylphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanimidic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
9.160335713666665

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.2891447442760486

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.89569657058882

> <JCHEM_POLAR_SURFACE_AREA>
649.7500000000006

> <JCHEM_REFRACTIVITY>
502.7929999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
60

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-[(6-amino-2-{[2-({2-[(2-{[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyhexylidene)amino]-N-[1-(2-{[1-(2-{[1-({2-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-(4-methylphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]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      12.288  19.219   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      36.283  40.152   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.301  41.937   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.289  -0.031   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.956  -0.031   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      33.986  25.642   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.050  20.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.289   7.669   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.673  37.679   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.292   2.279   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.288   9.979   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.622  18.449   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.630  20.774   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.661  21.918   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.124  21.094   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      21.624   7.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.574  20.910   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.622  21.529   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.957   6.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.050  19.445   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.288  20.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.996  27.576   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.236  27.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.185  23.383   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      23.648  22.559   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.624   9.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.605  22.054   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.955  20.759   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      27.329  28.346   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.556  28.519   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      34.541  28.251   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.004  27.427   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      34.065  29.716   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      31.528  28.892   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      24.291   3.049   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.622  13.829   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.957   5.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.020  18.301   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.954  21.529   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      19.570  26.242   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      24.851  28.606   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      25.625   2.279   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.622  12.289   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      33.747  39.328   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.623   2.279   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.083  31.501   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      24.203  25.168   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.398  32.681   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.956  13.829   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.764  41.113   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      34.777  40.472   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.623   0.739   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      33.510  27.107   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      14.955  19.219   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.623   6.899   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      29.149  36.215   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      24.678  23.703   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.559  30.036   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      32.240  39.648   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      22.957   2.279   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.290   9.979   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.129  23.519   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.289  21.529   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.955  14.599   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      18.956   3.049   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      30.576  31.821   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      22.696  25.488   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      23.168  31.347   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      27.009  29.852   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      20.088  28.679   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      20.858  32.681   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      17.623  14.599   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      16.289  18.449   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.655  35.895   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      18.956   7.669   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      21.624   3.049   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      20.290  11.519   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.289  23.069   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      20.159  24.664   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.955  16.139   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      18.956   4.589   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      30.101  33.286   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      28.040  30.997   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      20.858  30.013   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      17.623  19.219   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      31.686  37.039   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      22.220  26.952   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      24.708  31.347   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0      24.291   4.589   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0      18.496  16.836   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0       9.621  20.759   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0      22.957   0.739   0.000  0.00  0.00           N+0
HETATM   93  N   UNK     0      20.088  31.347   0.000  0.00  0.00           N+0
HETATM   94  N   UNK     0      18.956  12.289   0.000  0.00  0.00           N+0
HETATM   95  N   UNK     0      17.623   5.359   0.000  0.00  0.00           N+0
HETATM   96  N   UNK     0      31.210  38.504   0.000  0.00  0.00           N+0
HETATM   97  N   UNK     0      16.289  13.829   0.000  0.00  0.00           N+0
HETATM   98  N   UNK     0      18.956   9.209   0.000  0.00  0.00           N+0
HETATM   99  N   UNK     0      17.623  23.839   0.000  0.00  0.00           N+0
HETATM  100  N   UNK     0      17.623  20.759   0.000  0.00  0.00           N+0
HETATM  101  N   UNK     0      20.290   2.279   0.000  0.00  0.00           N+0
HETATM  102  N   UNK     0      29.546  30.676   0.000  0.00  0.00           N+0
HETATM  103  N   UNK     0      21.666  24.343   0.000  0.00  0.00           N+0
HETATM  104  N   UNK     0      22.398  30.013   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0      16.289  16.909   0.000  0.00  0.00           N+0
HETATM  106  N   UNK     0      31.131  34.430   0.000  0.00  0.00           N+0
HETATM  107  N   UNK     0      20.714  27.273   0.000  0.00  0.00           N+0
HETATM  108  N   UNK     0      25.478  30.013   0.000  0.00  0.00           N+0
HETATM  109  O   UNK     0      32.795  42.257   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      28.118  35.070   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      20.088  34.014   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      17.623  16.139   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      20.290   6.899   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      21.624   4.589   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      21.624  12.289   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      14.955  23.839   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      18.914  25.569   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      13.622  16.909   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      20.290   5.359   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      28.594  33.606   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      27.564  32.461   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      19.451  30.640   0.000  0.00  0.00           O+0
HETATM  123  O   UNK     0      17.784  17.688   0.000  0.00  0.00           O+0
HETATM  124  O   UNK     0      33.192  36.719   0.000  0.00  0.00           O+0
HETATM  125  O   UNK     0      23.251  28.097   0.000  0.00  0.00           O+0
HETATM  126  O   UNK     0      25.478  32.681   0.000  0.00  0.00           O+0
HETATM  127  S   UNK     0      26.958   3.049   0.000  0.00  0.00           S+0
HETATM  128  S   UNK     0      12.288  11.519   0.000  0.00  0.00           S+0
CONECT    1   12                                                            
CONECT    2   51                                                            
CONECT    3   51                                                            
CONECT    4   52                                                            
CONECT    5   52                                                            
CONECT    6   53                                                            
CONECT    7   54                                                            
CONECT    8   55                                                            
CONECT    9   56                                                            
CONECT   10  127                                                            
CONECT   11  128                                                            
CONECT   12    1   54                                                       
CONECT   13   14   15                                                       
CONECT   14   13   24                                                       
CONECT   15   13   25                                                       
CONECT   16   19   26                                                       
CONECT   17   20   27                                                       
CONECT   18   21   28                                                       
CONECT   19   16   37                                                       
CONECT   20   17   38                                                       
CONECT   21   18   39                                                       
CONECT   22   29   41                                                       
CONECT   23   30   40                                                       
CONECT   24   14   57                                                       
CONECT   25   15   57                                                       
CONECT   26   16   61                                                       
CONECT   27   17   62                                                       
CONECT   28   18   63                                                       
CONECT   29   22   69                                                       
CONECT   30   23   70                                                       
CONECT   31   33   53                                                       
CONECT   32   34   53                                                       
CONECT   33   31   58                                                       
CONECT   34   32   58                                                       
CONECT   35   42   60                                                       
CONECT   36   43   64                                                       
CONECT   37   19   89                                                       
CONECT   38   20   90                                                       
CONECT   39   21   91                                                       
CONECT   40   23  107                                                       
CONECT   41   22  108                                                       
CONECT   42   35  127                                                       
CONECT   43   36  128                                                       
CONECT   44   51   59                                                       
CONECT   45   52   65                                                       
CONECT   46   58   66                                                       
CONECT   47   57   67                                                       
CONECT   48   68   71                                                       
CONECT   49   72   94                                                       
CONECT   50   59  109                                                       
CONECT   51    2    3   44                                                  
CONECT   52    4    5   45                                                  
CONECT   53    6   31   32                                                  
CONECT   54    7   12   73                                                  
CONECT   55    8   75   95                                                  
CONECT   56    9   74  110                                                  
CONECT   57   24   25   47                                                  
CONECT   58   33   34   46                                                  
CONECT   59   44   50   96                                                  
CONECT   60   35   76   92                                                  
CONECT   61   26   77   98                                                  
CONECT   62   27   79   99                                                  
CONECT   63   28   78  100                                                  
CONECT   64   36   80   97                                                  
CONECT   65   45   81  101                                                  
CONECT   66   46   82  102                                                  
CONECT   67   47   87  103                                                  
CONECT   68   48   88  104                                                  
CONECT   69   29   83  108                                                  
CONECT   70   30   84  107                                                  
CONECT   71   48   93  111                                                  
CONECT   72   49   97  112                                                  
CONECT   73   54   85  105                                                  
CONECT   74   56   86  106                                                  
CONECT   75   55   98  113                                                  
CONECT   76   60  101  114                                                  
CONECT   77   61   94  115                                                  
CONECT   78   63   99  116                                                  
CONECT   79   62  103  117                                                  
CONECT   80   64  105  118                                                  
CONECT   81   65   95  119                                                  
CONECT   82   66  106  120                                                  
CONECT   83   69  102  121                                                  
CONECT   84   70  104  122                                                  
CONECT   85   73  100  123                                                  
CONECT   86   74   96  124                                                  
CONECT   87   67  107  125                                                  
CONECT   88   68  108  126                                                  
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   60                                                            
CONECT   93   71                                                            
CONECT   94   49   77                                                       
CONECT   95   55   81                                                       
CONECT   96   59   86                                                       
CONECT   97   64   72                                                       
CONECT   98   61   75                                                       
CONECT   99   62   78                                                       
CONECT  100   63   85                                                       
CONECT  101   65   76                                                       
CONECT  102   66   83                                                       
CONECT  103   67   79                                                       
CONECT  104   68   84                                                       
CONECT  105   73   80                                                       
CONECT  106   74   82                                                       
CONECT  107   40   70   87                                                  
CONECT  108   41   69   88                                                  
CONECT  109   50                                                            
CONECT  110   56                                                            
CONECT  111   71                                                            
CONECT  112   72                                                            
CONECT  113   75                                                            
CONECT  114   76                                                            
CONECT  115   77                                                            
CONECT  116   78                                                            
CONECT  117   79                                                            
CONECT  118   80                                                            
CONECT  119   81                                                            
CONECT  120   82                                                            
CONECT  121   83                                                            
CONECT  122   84                                                            
CONECT  123   85                                                            
CONECT  124   86                                                            
CONECT  125   87                                                            
CONECT  126   88                                                            
CONECT  127   10   42                                                       
CONECT  128   11   43                                                       
MASTER        0    0    0    0    0    0    0    0  128    0  262    0
END

Synonyms

Not Available

Molecular Formula

C₈₈H₁₄₄N₂₀O₁₈S₂

Average Mass

1834.36

Monoisotopic Mass

1833.040890225

IUPAC Name

6-amino-2-[(6-amino-2-{[2-({2-[(2-{[6-amino-2-({2-[(2-{[2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxy-4-methylpentylidene)amino]-1-hydroxypropylidene}amino)-1-hydroxyhexylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-4-(methylsulfanyl)butylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxyhexylidene)amino]-N-[1-(2-{[1-(2-{[1-({2-hydroxy-1-[(4-methyl-1-oxopentan-2-yl)-C-hydroxycarbonimidoyl]propyl}-C-hydroxycarbonimidoyl)-2-(4-methylphenyl)ethyl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-3-(C-hydroxycarbonimidoyl)-1-oxopropan-2-yl]-C-hydroxycarbonimidoyl}pyrrolidin-1-yl)-1-oxo-3-phenylpropan-2-yl]hexanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(N=C(O)C(CCSC)N=C(O)CN=C(O)C(CCCCN)N=C(O)C(C)N=C(O)C(CC(C)C)N=C(O)C(N)CCSC)C(O)=NC(CCCCN)C(O)=NC(CCCCN)C(O)=NC(CC1=CC=CC=C1)C(=O)N1CCCC1C(O)=NC(CC(O)=N)C(=O)N1CCCC1C(O)=NC(CC1=CC=C(C)C=C1)C(O)=NC(C(C)O)C(O)=NC(CC(C)C)C=O

InChI Identifier

InChI=1S/C88H144N20O18S2/c1-12-54(7)73(105-80(118)64(36-43-128-11)97-72(112)49-94-77(115)61(26-16-19-37-89)98-75(113)55(8)95-81(119)65(45-52(4)5)101-76(114)60(92)35-42-127-10)85(123)100-63(28-18-21-39-91)78(116)99-62(27-17-20-38-90)79(117)103-67(47-57-24-14-13-15-25-57)87(125)107-40-23-30-70(107)84(122)104-68(48-71(93)111)88(126)108-41-22-29-69(108)83(121)102-66(46-58-33-31-53(6)32-34-58)82(120)106-74(56(9)110)86(124)96-59(50-109)44-51(2)3/h13-15,24-25,31-34,50-52,54-56,59-70,73-74,110H,12,16-23,26-30,35-49,89-92H2,1-11H3,(H2,93,111)(H,94,115)(H,95,119)(H,96,124)(H,97,112)(H,98,113)(H,99,116)(H,100,123)(H,101,114)(H,102,121)(H,103,117)(H,104,122)(H,105,118)(H,106,120)

InChI Key

GJEPXAJQTZPUNG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Phenylalanine or derivatives
Methionine or derivatives
Isoleucine or derivatives
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Proline or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Amphetamine or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Toluene
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Dialkylthioether
Organoheterocyclic compound
Sulfenyl compound
Thioether
Azacycle
Carboxylic acid derivative
Primary amine
Primary aliphatic amine
Aldehyde
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organic oxide
Organonitrogen compound
Amine
Organooxygen compound
Organosulfur compound
Organic oxygen compound
Organopnictogen compound
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	0.026 g/L	ALOGPS
logP	1.83	ALOGPS
logP	9.16	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	2.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	649.75 Å²	ChemAxon
Rotatable Bond Count	60	ChemAxon
Refractivity	502.79 m³·mol⁻¹	ChemAxon
Polarizability	200.93 Å³	ChemAxon
Number of Rings	4	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	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

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	Firmicutes	1	Human ; Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Activity	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

78444182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586139

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Enterocin EJ97 (MMDBc0011370)

MOL for #<Metabolite:0x00007f53b99ffb78>

3D MOL for #<Metabolite:0x00007f53b99ffb78>

3D SDF for #<Metabolite:0x00007f53b99ffb78>

3D-SDF for #<Metabolite:0x00007f53b99ffb78>

PDB for #<Metabolite:0x00007f53b99ffb78>

3D PDB for #<Metabolite:0x00007f53b99ffb78>

SMILES for #<Metabolite:0x00007f53b99ffb78>

INCHI for #<Metabolite:0x00007f53b99ffb78>

Structure for #<Metabolite:0x00007f53b99ffb78>

3D Structure for #<Metabolite:0x00007f53b99ffb78>