MiMeDB: Showing metabocard for Enterolysin A (MMDBc0011291)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:12:31 UTC

Update Date

2022-08-31 06:32:52 UTC

Metabolite ID

MMDBc0011291

Metabolite Identification

Common Name

Enterolysin A

Description

Enterolysin A belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Enterolysin A is a moderately acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105122D          

129128  0  0  1  0            999 V2000
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M  END


  Mrv1652305152105122D          

129128  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0011291

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CC)[C@]([H])(N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CCCCN)N=C(O)[C@@]([H])(N)CCSC)[C@@]([H])(C)CC)C(O)=N[C@@]([H])(CC(C)C)C(O)=NCC(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(C(C)C)C(O)=O)[C@@]([H])(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C75H137N17O19S/c1-20-43(16)59(90-68(103)52(33-55(78)95)82-64(99)47(25-23-24-27-76)80-62(97)46(77)26-28-112-19)73(108)85-50(31-39(8)9)65(100)81-49(30-38(6)7)66(101)86-53(35-93)69(104)91-60(44(17)21-2)72(107)83-48(29-37(4)5)63(98)79-34-56(96)88-57(41(12)13)71(106)84-51(32-40(10)11)67(102)87-54(36-94)70(105)92-61(45(18)22-3)74(109)89-58(42(14)15)75(110)111/h37-54,57-61,93-94H,20-36,76-77H2,1-19H3,(H2,78,95)(H,79,98)(H,80,97)(H,81,100)(H,82,99)(H,83,107)(H,84,106)(H,85,108)(H,86,101)(H,87,102)(H,88,96)(H,89,109)(H,90,103)(H,91,104)(H,92,105)(H,110,111)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-,61-/m0/s1

> <INCHI_KEY>
BVAJGKKEPGGEID-GPPRCLEMSA-N

> <FORMULA>
C75H137N17O19S

> <MOLECULAR_WEIGHT>
1613.08

> <EXACT_MASS>
1611.999736433

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
249

> <JCHEM_AVERAGE_POLARIZABILITY>
174.14468182122096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-methylbutanoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
11.399896345333328

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.2062318655057163

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8065656608189604

> <JCHEM_POLAR_SURFACE_AREA>
630.1400000000004

> <JCHEM_REFRACTIVITY>
435.22869999999966

> <JCHEM_ROTATABLE_BOND_COUNT>
56

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-methylbutanoic 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       9.955  -8.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.382 -17.353   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -18.053 -24.283   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.717 -11.193   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.383  -8.883   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.715  -8.113   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.048  -5.803   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.953  -1.953   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.286   0.357   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -15.385 -24.283   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -16.719 -21.973   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.383 -19.663   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.717 -21.973   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.053 -33.523   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -19.386 -31.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.287  -6.573   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.715 -15.813   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.053 -27.363   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.957   5.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.955  -6.573   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.382 -15.813   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -16.719 -25.053   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.956   4.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.289   5.747   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.049 -11.193   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.619  -5.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.620  -1.953   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -14.052 -21.973   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.622  -1.953   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.717 -15.813   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.953 -11.193   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.050 -27.363   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.383 -10.423   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.715  -6.573   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.286  -1.183   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.385 -22.743   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.717 -20.433   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.053 -31.983   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.621  -5.803   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.048 -15.043   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.719 -26.593   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.622   5.747   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.049 -12.733   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.953  -6.573   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.620  -3.493   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.718 -22.743   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.288  -1.183   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.619 -10.423   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.384 -26.593   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      13.956  -1.183   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.717 -17.353   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.050 -19.663   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -16.719 -31.213   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.621  -4.263   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.048 -13.503   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -15.385 -27.363   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.288   4.977   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.383 -13.503   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.955   1.127   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.286  -4.263   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.953  -8.113   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -12.718 -24.283   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.955  -1.953   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.715 -11.193   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -12.718 -27.363   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -11.384 -20.433   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.382 -12.733   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       7.287  -3.493   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -15.385 -28.903   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -15.385 -31.983   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0       3.286   3.437   0.000  0.00  0.00           N+0
HETATM   77  N   UNK     0      12.622   7.287   0.000  0.00  0.00           N+0
HETATM   78  N   UNK     0      13.956   0.357   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0      -7.383 -15.043   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      11.288   3.437   0.000  0.00  0.00           N+0
HETATM   81  N   UNK     0       3.286  -5.803   0.000  0.00  0.00           N+0
HETATM   82  N   UNK     0      11.288   0.357   0.000  0.00  0.00           N+0
HETATM   83  N   UNK     0      -4.716 -13.503   0.000  0.00  0.00           N+0
HETATM   84  N   UNK     0     -11.384 -21.973   0.000  0.00  0.00           N+0
HETATM   85  N   UNK     0       5.954  -4.263   0.000  0.00  0.00           N+0
HETATM   86  N   UNK     0       0.619  -8.883   0.000  0.00  0.00           N+0
HETATM   87  N   UNK     0     -11.384 -25.053   0.000  0.00  0.00           N+0
HETATM   88  N   UNK     0     -10.050 -18.123   0.000  0.00  0.00           N+0
HETATM   89  N   UNK     0     -16.719 -29.673   0.000  0.00  0.00           N+0
HETATM   90  N   UNK     0       9.955  -3.493   0.000  0.00  0.00           N+0
HETATM   91  N   UNK     0      -0.715 -12.733   0.000  0.00  0.00           N+0
HETATM   92  N   UNK     0     -14.052 -26.593   0.000  0.00  0.00           N+0
HETATM   93  O   UNK     0       1.953 -12.733   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -10.050 -28.903   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      15.289  -1.953   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -7.383 -18.123   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       9.955   5.747   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -8.717 -12.733   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0       1.953  -3.493   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       3.286  -8.883   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0     -14.052 -25.053   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       8.621  -1.183   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -2.048 -10.423   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0     -12.718 -28.903   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0     -12.718 -19.663   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -3.382 -11.193   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0       7.287  -1.953   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -14.052 -29.673   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -14.052 -31.213   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -15.385 -33.523   0.000  0.00  0.00           O+0
HETATM  112  S   UNK     0      16.623   4.977   0.000  0.00  0.00           S+0
HETATM  113  H   UNK     0       8.621  -7.343   0.000  0.00  0.00           H+0
HETATM  114  H   UNK     0      -2.048 -16.583   0.000  0.00  0.00           H+0
HETATM  115  H   UNK     0     -18.053 -25.823   0.000  0.00  0.00           H+0
HETATM  116  H   UNK     0      12.622   4.207   0.000  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.621   1.897   0.000  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.383 -11.963   0.000  0.00  0.00           H+0
HETATM  119  H   UNK     0       0.619  -7.343   0.000  0.00  0.00           H+0
HETATM  120  H   UNK     0       3.286  -2.723   0.000  0.00  0.00           H+0
HETATM  121  H   UNK     0     -14.052 -23.513   0.000  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.288  -2.723   0.000  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.619 -11.963   0.000  0.00  0.00           H+0
HETATM  124  H   UNK     0     -11.384 -28.133   0.000  0.00  0.00           H+0
HETATM  125  H   UNK     0     -10.050 -21.203   0.000  0.00  0.00           H+0
HETATM  126  H   UNK     0     -16.719 -32.753   0.000  0.00  0.00           H+0
HETATM  127  H   UNK     0       7.287  -5.033   0.000  0.00  0.00           H+0
HETATM  128  H   UNK     0      -3.382 -14.273   0.000  0.00  0.00           H+0
HETATM  129  H   UNK     0     -16.719 -28.133   0.000  0.00  0.00           H+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   37                                                            
CONECT    5   37                                                            
CONECT    6   38                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   40                                                            
CONECT   12   41                                                            
CONECT   13   41                                                            
CONECT   14   42                                                            
CONECT   15   42                                                            
CONECT   16   43                                                            
CONECT   17   44                                                            
CONECT   18   45                                                            
CONECT   19  112                                                            
CONECT   20    1   43                                                       
CONECT   21    2   44                                                       
CONECT   22    3   45                                                       
CONECT   23   24   25                                                       
CONECT   24   23   27                                                       
CONECT   25   23   47                                                       
CONECT   26   28   46                                                       
CONECT   27   24   76                                                       
CONECT   28   26  112                                                       
CONECT   29   37   48                                                       
CONECT   30   38   49                                                       
CONECT   31   39   50                                                       
CONECT   32   40   51                                                       
CONECT   33   52   55                                                       
CONECT   34   56   79                                                       
CONECT   35   53   93                                                       
CONECT   36   54   94                                                       
CONECT   37    4    5   29                                                  
CONECT   38    6    7   30                                                  
CONECT   39    8    9   31                                                  
CONECT   40   10   11   32                                                  
CONECT   41   12   13   57                                                  
CONECT   42   14   15   58                                                  
CONECT   43   16   20   59  113                                             
CONECT   44   17   21   60  114                                             
CONECT   45   18   22   61  115                                             
CONECT   46   26   62   77  116                                             
CONECT   47   25   64   80  117                                             
CONECT   48   29   63   83  118                                             
CONECT   49   30   66   81  119                                             
CONECT   50   31   65   85  120                                             
CONECT   51   32   67   84  121                                             
CONECT   52   33   68   82  122                                             
CONECT   53   35   69   86  123                                             
CONECT   54   36   70   87  124                                             
CONECT   55   33   78   95                                                  
CONECT   56   34   88   96                                                  
CONECT   57   41   71   88  125                                             
CONECT   58   42   75   89  126                                             
CONECT   59   43   73   90  127                                             
CONECT   60   44   72   91  128                                             
CONECT   61   45   74   92  129                                             
CONECT   62   46   80   97                                                  
CONECT   63   48   79   98                                                  
CONECT   64   47   82   99                                                  
CONECT   65   50   81  100                                                  
CONECT   66   49   86  101                                                  
CONECT   67   51   87  102                                                  
CONECT   68   52   90  103                                                  
CONECT   69   53   91  104                                                  
CONECT   70   54   92  105                                                  
CONECT   71   57   84  106                                                  
CONECT   72   60   83  107                                                  
CONECT   73   59   85  108                                                  
CONECT   74   61   89  109                                                  
CONECT   75   58  110  111                                                  
CONECT   76   27                                                            
CONECT   77   46                                                            
CONECT   78   55                                                            
CONECT   79   34   63                                                       
CONECT   80   47   62                                                       
CONECT   81   49   65                                                       
CONECT   82   52   64                                                       
CONECT   83   48   72                                                       
CONECT   84   51   71                                                       
CONECT   85   50   73                                                       
CONECT   86   53   66                                                       
CONECT   87   54   67                                                       
CONECT   88   56   57                                                       
CONECT   89   58   74                                                       
CONECT   90   59   68                                                       
CONECT   91   60   69                                                       
CONECT   92   61   70                                                       
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   55                                                            
CONECT   96   56                                                            
CONECT   97   62                                                            
CONECT   98   63                                                            
CONECT   99   64                                                            
CONECT  100   65                                                            
CONECT  101   66                                                            
CONECT  102   67                                                            
CONECT  103   68                                                            
CONECT  104   69                                                            
CONECT  105   70                                                            
CONECT  106   71                                                            
CONECT  107   72                                                            
CONECT  108   73                                                            
CONECT  109   74                                                            
CONECT  110   75                                                            
CONECT  111   75                                                            
CONECT  112   19   28                                                       
CONECT  113   43                                                            
CONECT  114   44                                                            
CONECT  115   45                                                            
CONECT  116   46                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   50                                                            
CONECT  121   51                                                            
CONECT  122   52                                                            
CONECT  123   53                                                            
CONECT  124   54                                                            
CONECT  125   57                                                            
CONECT  126   58                                                            
CONECT  127   59                                                            
CONECT  128   60                                                            
CONECT  129   61                                                            
MASTER        0    0    0    0    0    0    0    0  129    0  256    0
END

Synonyms

Not Available

Molecular Formula

C₇₅H₁₃₇N₁₇O₁₉S

Average Mass

1613.08

Monoisotopic Mass

1611.999736433

IUPAC Name

(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3S)-2-{[(2S)-2-{[(2S)-6-amino-2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene]amino}-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino}-1-hydroxy-4-methylpentylidene]amino}-1,3-dihydroxypropylidene]amino}-1-hydroxy-3-methylpentylidene]amino}-3-methylbutanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)[C@]([H])(N=C(O)[C@]([H])(CO)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@]([H])(CC(C)C)N=C(O)[C@@]([H])(N=C(O)[C@]([H])(CC(O)=N)N=C(O)[C@]([H])(CCCCN)N=C(O)[C@@]([H])(N)CCSC)[C@@]([H])(C)CC)C(O)=N[C@@]([H])(CC(C)C)C(O)=NCC(O)=N[C@@]([H])(C(C)C)C(O)=N[C@@]([H])(CC(C)C)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N[C@@]([H])(C(C)C)C(O)=O)[C@@]([H])(C)CC

InChI Identifier

InChI=1S/C75H137N17O19S/c1-20-43(16)59(90-68(103)52(33-55(78)95)82-64(99)47(25-23-24-27-76)80-62(97)46(77)26-28-112-19)73(108)85-50(31-39(8)9)65(100)81-49(30-38(6)7)66(101)86-53(35-93)69(104)91-60(44(17)21-2)72(107)83-48(29-37(4)5)63(98)79-34-56(96)88-57(41(12)13)71(106)84-51(32-40(10)11)67(102)87-54(36-94)70(105)92-61(45(18)22-3)74(109)89-58(42(14)15)75(110)111/h37-54,57-61,93-94H,20-36,76-77H2,1-19H3,(H2,78,95)(H,79,98)(H,80,97)(H,81,100)(H,82,99)(H,83,107)(H,84,106)(H,85,108)(H,86,101)(H,87,102)(H,88,96)(H,89,109)(H,90,103)(H,91,104)(H,92,105)(H,110,111)/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-,61-/m0/s1

InChI Key

BVAJGKKEPGGEID-GPPRCLEMSA-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
Methionine or derivatives
Asparagine or derivatives
Isoleucine or derivatives
Leucine or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
Serine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Branched fatty acid
Methyl-branched fatty acid
Hydroxy fatty acid
N-acyl-amine
Fatty acyl
Fatty acid
Fatty amide
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Amino acid
Dialkylthioether
Carboxylic acid derivative
Carboxylic acid
Sulfenyl compound
Thioether
Monocarboxylic acid or derivatives
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Amine
Primary amine
Primary alcohol
Organosulfur compound
Organonitrogen compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.037 g/L	ALOGPS
logP	1.51	ALOGPS
logP	11.4	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	630.14 Å²	ChemAxon
Rotatable Bond Count	56	ChemAxon
Refractivity	435.23 m³·mol⁻¹	ChemAxon
Polarizability	174.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Firmicutes	1	Human ; Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78439935

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586114

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 Enterolysin A (MMDBc0011291)

MOL for #<Metabolite:0x00007fecfd34dab8>

3D MOL for #<Metabolite:0x00007fecfd34dab8>

3D SDF for #<Metabolite:0x00007fecfd34dab8>

3D-SDF for #<Metabolite:0x00007fecfd34dab8>

PDB for #<Metabolite:0x00007fecfd34dab8>

3D PDB for #<Metabolite:0x00007fecfd34dab8>

SMILES for #<Metabolite:0x00007fecfd34dab8>

INCHI for #<Metabolite:0x00007fecfd34dab8>

Structure for #<Metabolite:0x00007fecfd34dab8>

3D Structure for #<Metabolite:0x00007fecfd34dab8>