MiMeDB: Showing metabocard for Enterocin CRL 35 (MMDBc0012123)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:45:07 UTC

Update Date

2022-08-31 06:34:01 UTC

MiMeDB ID

MMDBc0012123

Metabolite Identification

Common Name

Enterocin CRL 35

Description

Enterocin CRL 35 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 very few articles have been published on Enterocin CRL 35.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105452D          

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M  END


  Mrv1652305152105452D          

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   -3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  2  0  0  0  0
 17  7  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 18  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27  5  1  0  0  0  0
 28  9  2  0  0  0  0
 28 10  1  0  0  0  0
 28 19  1  0  0  0  0
 29 11  2  0  0  0  0
 29 12  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  2  0  0  0  0
 30 14  1  0  0  0  0
 31 15  2  0  0  0  0
 31 16  1  0  0  0  0
 32  8  1  0  0  0  0
 33 21  1  0  0  0  0
 34 18  1  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 22  1  0  0  0  0
 38 21  1  0  0  0  0
 39 22  1  0  0  0  0
 40 23  1  0  0  0  0
 41 24  1  0  0  0  0
 42 26  1  0  0  0  0
 43 27  1  0  0  0  0
 44 33  1  0  0  0  0
 45 32  1  0  0  0  0
 46 35  1  0  0  0  0
 47 37  1  0  0  0  0
 48 34  1  0  0  0  0
 49 36  1  0  0  0  0
 50 42  1  0  0  0  0
 51 43  1  0  0  0  0
 52 17  1  0  0  0  0
 53 32  1  0  0  0  0
 54 38  2  0  0  0  0
 55 39  2  0  0  0  0
 56 44  2  0  0  0  0
 57 23  1  4  0  0  0
 57 46  2  0  0  0  0
 58 24  1  4  0  0  0
 58 47  2  0  0  0  0
 59 37  1  4  0  0  0
 59 40  2  0  0  0  0
 60 33  1  4  0  0  0
 60 48  2  0  0  0  0
 61 36  1  4  0  0  0
 61 45  2  0  0  0  0
 62 35  1  4  0  0  0
 62 49  2  0  0  0  0
 63 34  1  4  0  0  0
 63 51  2  0  0  0  0
 64 41  2  0  0  0  0
 64 42  1  4  0  0  0
 65 43  1  4  0  0  0
 65 50  2  0  0  0  0
 27 66  1  6  0  0  0
 67 30  1  0  0  0  0
 68 31  1  0  0  0  0
 69 38  1  0  0  0  0
 70 39  1  0  0  0  0
 71 40  1  0  0  0  0
 72 41  1  0  0  0  0
 73 44  1  0  0  0  0
 74 45  1  0  0  0  0
 75 46  1  0  0  0  0
 76 47  1  0  0  0  0
 77 48  1  0  0  0  0
 78 49  1  0  0  0  0
 79 50  1  0  0  0  0
 80 51  1  0  0  0  0
 27 81  1  6  0  0  0
 82 32  1  0  0  0  0
 83 33  1  0  0  0  0
 84 34  1  0  0  0  0
 85 35  1  0  0  0  0
 86 36  1  0  0  0  0
 87 37  1  0  0  0  0
 88 42  1  0  0  0  0
 89 43  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012123

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(O)C([H])(N=C(O)C([H])(N=C(O)CN=C(O)C([H])(CC(O)=N)N=C(O)CN=C(O)C([H])(CC1=CC=C(O)C=C1)N=C(O)C([H])(CC1=CC=C(O)C=C1)N=C(O)C([H])(N)CCCCN)C(C)C)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(O)=N)C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C51H78N14O15/c1-25(2)18-34(48(77)60-33(44(56)73)21-38(54)69)63-51(80)43(27(5)66)65-50(79)42(26(3)4)64-41(72)24-58-47(76)37(22-39(55)70)59-40(71)23-57-46(75)35(19-28-9-13-30(67)14-10-28)62-49(78)36(20-29-11-15-31(68)16-12-29)61-45(74)32(53)8-6-7-17-52/h9-16,25-27,32-37,42-43,66-68H,6-8,17-24,52-53H2,1-5H3,(H2,54,69)(H2,55,70)(H2,56,73)(H,57,75)(H,58,76)(H,59,71)(H,60,77)(H,61,74)(H,62,78)(H,63,80)(H,64,72)(H,65,79)/t27-,32?,33?,34?,35?,36?,37?,42?,43?/m1/s1

> <INCHI_KEY>
WPOKJIHVXLKXHN-OHKMYPDRSA-N

> <FORMULA>
C51H78N14O15

> <MOLECULAR_WEIGHT>
1127.268

> <EXACT_MASS>
1126.577107868

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
158

> <JCHEM_AVERAGE_POLARIZABILITY>
118.10439540597352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{[(1-{[(2R)-1-[(1-{[1,2-bis(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}-2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]butanediimidic acid

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
3.6707789269999997

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
3.13477110159548

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.73433294010205

> <JCHEM_POLAR_SURFACE_AREA>
538.2800000000003

> <JCHEM_REFRACTIVITY>
321.3722999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
35

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(1-{[(2R)-1-[(1-{[1,2-bis(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}-2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]butanediimidic 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      -5.335  12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.001  10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668   5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.001   5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335   4.620   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       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   7.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0      -8.002  -6.160   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      -1.334  -8.470   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      -1.334   2.310   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       9.336   5.390   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      -5.335   3.080   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       8.002   4.620   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       9.336   0.770   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      -4.001   6.930   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -1.334  10.010   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0       4.001   5.390   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0       2.667   9.240   0.000  0.00  0.00           N+0
HETATM   66  O   UNK     0       2.667  12.320   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.003   5.390   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -6.668   5.390   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
HETATM   81  H   UNK     0       0.000  10.780   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.001   3.850   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.001   8.470   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.001  -0.770   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.001  -5.390   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       9.336   3.850   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.001   8.470   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.667  10.780   0.000  0.00  0.00           H+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6    7    8                                                       
CONECT    7    6   17                                                       
CONECT    8    6   32                                                       
CONECT    9   13   28                                                       
CONECT   10   14   28                                                       
CONECT   11   15   29                                                       
CONECT   12   16   29                                                       
CONECT   13    9   30                                                       
CONECT   14   10   30                                                       
CONECT   15   11   31                                                       
CONECT   16   12   31                                                       
CONECT   17    7   52                                                       
CONECT   18   25   34                                                       
CONECT   19   28   35                                                       
CONECT   20   29   36                                                       
CONECT   21   33   38                                                       
CONECT   22   37   39                                                       
CONECT   23   40   57                                                       
CONECT   24   41   58                                                       
CONECT   25    1    2   18                                                  
CONECT   26    3    4   42                                                  
CONECT   27    5   43   66   81                                             
CONECT   28    9   10   19                                                  
CONECT   29   11   12   20                                                  
CONECT   30   13   14   67                                                  
CONECT   31   15   16   68                                                  
CONECT   32    8   45   53   82                                             
CONECT   33   21   44   60   83                                             
CONECT   34   18   48   63   84                                             
CONECT   35   19   46   62   85                                             
CONECT   36   20   49   61   86                                             
CONECT   37   22   47   59   87                                             
CONECT   38   21   54   69                                                  
CONECT   39   22   55   70                                                  
CONECT   40   23   59   71                                                  
CONECT   41   24   64   72                                                  
CONECT   42   26   50   64   88                                             
CONECT   43   27   51   65   89                                             
CONECT   44   33   56   73                                                  
CONECT   45   32   61   74                                                  
CONECT   46   35   57   75                                                  
CONECT   47   37   58   76                                                  
CONECT   48   34   60   77                                                  
CONECT   49   36   62   78                                                  
CONECT   50   42   65   79                                                  
CONECT   51   43   63   80                                                  
CONECT   52   17                                                            
CONECT   53   32                                                            
CONECT   54   38                                                            
CONECT   55   39                                                            
CONECT   56   44                                                            
CONECT   57   23   46                                                       
CONECT   58   24   47                                                       
CONECT   59   37   40                                                       
CONECT   60   33   48                                                       
CONECT   61   36   45                                                       
CONECT   62   35   49                                                       
CONECT   63   34   51                                                       
CONECT   64   41   42                                                       
CONECT   65   43   50                                                       
CONECT   66   27                                                            
CONECT   67   30                                                            
CONECT   68   31                                                            
CONECT   69   38                                                            
CONECT   70   39                                                            
CONECT   71   40                                                            
CONECT   72   41                                                            
CONECT   73   44                                                            
CONECT   74   45                                                            
CONECT   75   46                                                            
CONECT   76   47                                                            
CONECT   77   48                                                            
CONECT   78   49                                                            
CONECT   79   50                                                            
CONECT   80   51                                                            
CONECT   81   27                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  180    0
END

Synonyms

Not Available

Chemical Formula

C₅₁H₇₈N₁₄O₁₅

Average Molecular Weight

1127.268

Monoisotopic Molecular Weight

1126.577107868

IUPAC Name

N-{[(1-{[(2R)-1-[(1-{[1,2-bis(C-hydroxycarbonimidoyl)ethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl]-C-hydroxycarbonimidoyl}-2-methylpropyl)-C-hydroxycarbonimidoyl]methyl}-2-[(2-{[2-({2-[(2,6-diamino-1-hydroxyhexylidene)amino]-1-hydroxy-3-(4-hydroxyphenyl)propylidene}amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino}-1-hydroxyethylidene)amino]butanediimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(O)C([H])(N=C(O)C([H])(N=C(O)CN=C(O)C([H])(CC(O)=N)N=C(O)CN=C(O)C([H])(CC1=CC=C(O)C=C1)N=C(O)C([H])(CC1=CC=C(O)C=C1)N=C(O)C([H])(N)CCCCN)C(C)C)C(O)=NC([H])(CC(C)C)C(O)=NC([H])(CC(O)=N)C(O)=N

InChI Identifier

InChI=1S/C51H78N14O15/c1-25(2)18-34(48(77)60-33(44(56)73)21-38(54)69)63-51(80)43(27(5)66)65-50(79)42(26(3)4)64-41(72)24-58-47(76)37(22-39(55)70)59-40(71)23-57-46(75)35(19-28-9-13-30(67)14-10-28)62-49(78)36(20-29-11-15-31(68)16-12-29)61-45(74)32(53)8-6-7-17-52/h9-16,25-27,32-37,42-43,66-68H,6-8,17-24,52-53H2,1-5H3,(H2,54,69)(H2,55,70)(H2,56,73)(H,57,75)(H,58,76)(H,59,71)(H,60,77)(H,61,74)(H,62,78)(H,63,80)(H,64,72)(H,65,79)/t27-,32?,33?,34?,35?,36?,37?,42?,43?/m1/s1

InChI Key

WPOKJIHVXLKXHN-OHKMYPDRSA-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
Tyrosine or derivatives
Phenylalanine or derivatives
Leucine or derivatives
Asparagine or derivatives
N-acyl-alpha amino acid or derivatives
Valine or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Fatty acyl
Monocyclic benzene moiety
N-acyl-amine
Fatty amide
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid derivative
Primary amine
Primary aliphatic amine
Organic oxide
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Alcohol
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	1.55	ALOGPS
logP	3.67	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.73	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	538.28 Å²	ChemAxon
Rotatable Bond Count	35	ChemAxon
Refractivity	321.37 m³·mol⁻¹	ChemAxon
Polarizability	118.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Firmicutes	1		Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

78445679

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586357

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 CRL 35 (MMDBc0012123)

MOL for #<Metabolite:0x000055b76e0a0c78>

3D MOL for #<Metabolite:0x000055b76e0a0c78>

3D SDF for #<Metabolite:0x000055b76e0a0c78>

3D-SDF for #<Metabolite:0x000055b76e0a0c78>

PDB for #<Metabolite:0x000055b76e0a0c78>

3D PDB for #<Metabolite:0x000055b76e0a0c78>

SMILES for #<Metabolite:0x000055b76e0a0c78>

INCHI for #<Metabolite:0x000055b76e0a0c78>

Structure for #<Metabolite:0x000055b76e0a0c78>

3D Structure for #<Metabolite:0x000055b76e0a0c78>