MiMeDB: Showing metabocard for Polymyxin B6 (MMDBc0018488)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:40:16 UTC

Update Date

2025-10-07 16:06:50 UTC

Metabolite ID

MMDBc0018488

Metabolite Identification

Common Name

Polymyxin B6

Description

Polymyxin B6 is a cyclic lipopeptide antibiotic belonging to the polymyxin class. There is limited literature available on this metabolite, indicating a need for further research to better understand its properties and potential applications.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110402D          

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M  END


  Mrv1652305152110402D          

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   10.4475    5.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7900    4.0775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0464    7.5535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5432    4.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0679    6.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011    5.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9692    8.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9927    7.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    2.4651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466    6.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 14 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 30 27  1  0  0  0  0
 31  4  1  0  0  0  0
 31  7  1  0  0  0  0
 31 13  1  0  0  0  0
 32  5  1  0  0  0  0
 33  6  1  0  0  0  0
 34 11  2  0  0  0  0
 34 12  1  0  0  0  0
 34 28  1  0  0  0  0
 35 14  1  0  0  0  0
 35 29  1  0  0  0  0
 36 15  1  0  0  0  0
 37 16  1  0  0  0  0
 38 17  1  0  0  0  0
 39 18  1  0  0  0  0
 40 19  1  0  0  0  0
 41 20  1  0  0  0  0
 42 27  1  0  0  0  0
 43 28  1  0  0  0  0
 44 29  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 47 37  1  0  0  0  0
 48 39  1  0  0  0  0
 49 38  1  0  0  0  0
 50 41  1  0  0  0  0
 51 36  1  0  0  0  0
 52 40  1  0  0  0  0
 53 42  1  0  0  0  0
 54 43  1  0  0  0  0
 55 45  1  0  0  0  0
 56 46  1  0  0  0  0
 57 21  1  0  0  0  0
 58 22  1  0  0  0  0
 59 23  1  0  0  0  0
 60 24  1  0  0  0  0
 61 25  1  0  0  0  0
 62 26  1  4  0  0  0
 62 55  2  0  0  0  0
 63 36  1  4  0  0  0
 63 44  2  0  0  0  0
 64 38  1  4  0  0  0
 64 50  2  0  0  0  0
 65 40  1  4  0  0  0
 65 47  2  0  0  0  0
 66 37  1  4  0  0  0
 66 53  2  0  0  0  0
 67 41  1  4  0  0  0
 67 48  2  0  0  0  0
 68 39  1  4  0  0  0
 68 56  2  0  0  0  0
 69 42  1  4  0  0  0
 69 54  2  0  0  0  0
 70 43  1  4  0  0  0
 70 49  2  0  0  0  0
 71 45  1  4  0  0  0
 71 52  2  0  0  0  0
 72 46  1  4  0  0  0
 72 51  2  0  0  0  0
 73 32  1  0  0  0  0
 74 33  1  0  0  0  0
 75 35  1  0  0  0  0
 76 44  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
 80 50  1  0  0  0  0
 81 51  1  0  0  0  0
 82 52  1  0  0  0  0
 83 53  1  0  0  0  0
 84 54  1  0  0  0  0
 85 55  1  0  0  0  0
 86 56  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018488

> <DATABASE_NAME>
MIME

> <SMILES>
CCC(C)CCC(O)CC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)

> <INCHI_KEY>
VXKUKGSGMZZTDI-UHFFFAOYSA-N

> <FORMULA>
C56H98N16O14

> <MOLECULAR_WEIGHT>
1219.498

> <EXACT_MASS>
1218.7448419

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
184

> <JCHEM_AVERAGE_POLARIZABILITY>
130.2235894882421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic acid

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
0.5356637220000009

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
3.076091090236217

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6560007564766646

> <JCHEM_POLAR_SURFACE_AREA>
549.2800000000003

> <JCHEM_REFRACTIVITY>
320.4696999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic 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      -9.463  16.081   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.427  19.573   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.387  20.210   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.795  14.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.028   4.896   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.207   6.841   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.129  16.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.324  19.888   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.792  19.727   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.229  18.642   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.166  18.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.602  17.236   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.461  16.851   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.128  16.081   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.128  11.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.755  12.413   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.660  12.693   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.874  11.461   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.344   8.031   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.036   7.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.461  12.231   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.660  11.167   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.129  12.532   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.208  12.231   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.876   8.192   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.543   7.300   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.666  17.557   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.444  15.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.460  16.081   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.760  18.803   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.795  16.081   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.655   6.303   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.127   7.611   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.071  17.075   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.794  16.851   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.794  12.231   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.223  12.252   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.565  11.447   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.874   9.921   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.439   9.277   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.875   9.151   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.039  16.151   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.350  14.422   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.460  14.541   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.749   7.548   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.127   9.151   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.597  10.845   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.208   9.151   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.192  12.854   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.282   9.778   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.460  11.461   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.907   9.116   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.944  14.905   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.881  14.583   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.123   6.142   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.207   9.921   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      -6.795  11.461   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      23.192  11.328   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       8.223  13.778   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       5.208  13.771   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      19.781   6.947   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      10.591   5.981   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      -2.794  13.771   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      10.034  11.286   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      17.065  10.684   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      18.318  13.498   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       6.542   9.921   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0       2.541   9.151   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      16.508  15.990   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      13.723  13.015   0.000  0.00  0.00           N+0
HETATM   71  N   UNK     0      14.281   7.709   0.000  0.00  0.00           N+0
HETATM   72  N   UNK     0      -1.460   9.921   0.000  0.00  0.00           N+0
HETATM   73  O   UNK     0      15.186   6.464   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -1.460   6.841   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -2.794  18.391   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -0.127  13.771   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      19.502   9.599   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       5.208   7.611   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      11.287  14.100   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      10.347   8.665   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -0.127  12.231   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      14.002  10.362   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      20.476  15.066   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.786  13.337   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      12.123   4.602   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       1.207  11.461   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   30                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   32                                                            
CONECT    6   33                                                            
CONECT    7    1   31                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   34                                                       
CONECT   12   10   34                                                       
CONECT   13   14   31                                                       
CONECT   14   13   35                                                       
CONECT   15   21   36                                                       
CONECT   16   22   37                                                       
CONECT   17   23   38                                                       
CONECT   18   24   39                                                       
CONECT   19   25   40                                                       
CONECT   20   26   41                                                       
CONECT   21   15   57                                                       
CONECT   22   16   58                                                       
CONECT   23   17   59                                                       
CONECT   24   18   60                                                       
CONECT   25   19   61                                                       
CONECT   26   20   62                                                       
CONECT   27   30   42                                                       
CONECT   28   34   43                                                       
CONECT   29   35   44                                                       
CONECT   30    2    3   27                                                  
CONECT   31    4    7   13                                                  
CONECT   32    5   45   73                                                  
CONECT   33    6   46   74                                                  
CONECT   34   11   12   28                                                  
CONECT   35   14   29   75                                                  
CONECT   36   15   51   63                                                  
CONECT   37   16   47   66                                                  
CONECT   38   17   49   64                                                  
CONECT   39   18   48   68                                                  
CONECT   40   19   52   65                                                  
CONECT   41   20   50   67                                                  
CONECT   42   27   53   69                                                  
CONECT   43   28   54   70                                                  
CONECT   44   29   63   76                                                  
CONECT   45   32   55   71                                                  
CONECT   46   33   56   72                                                  
CONECT   47   37   65   77                                                  
CONECT   48   39   67   78                                                  
CONECT   49   38   70   79                                                  
CONECT   50   41   64   80                                                  
CONECT   51   36   72   81                                                  
CONECT   52   40   71   82                                                  
CONECT   53   42   66   83                                                  
CONECT   54   43   69   84                                                  
CONECT   55   45   62   85                                                  
CONECT   56   46   68   86                                                  
CONECT   57   21                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   26   55                                                       
CONECT   63   36   44                                                       
CONECT   64   38   50                                                       
CONECT   65   40   47                                                       
CONECT   66   37   53                                                       
CONECT   67   41   48                                                       
CONECT   68   39   56                                                       
CONECT   69   42   54                                                       
CONECT   70   43   49                                                       
CONECT   71   45   52                                                       
CONECT   72   46   51                                                       
CONECT   73   32                                                            
CONECT   74   33                                                            
CONECT   75   35                                                            
CONECT   76   44                                                            
CONECT   77   47                                                            
CONECT   78   48                                                            
CONECT   79   49                                                            
CONECT   80   50                                                            
CONECT   81   51                                                            
CONECT   82   52                                                            
CONECT   83   53                                                            
CONECT   84   54                                                            
CONECT   85   55                                                            
CONECT   86   56                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  174    0
END

Synonyms

Not Available

Molecular Formula

C₅₆H₉₈N₁₆O₁₄

Average Mass

1219.498

Monoisotopic Mass

1218.7448419

IUPAC Name

N-[3-amino-1-({1-[(3-amino-1-{[6,9,18-tris(2-aminoethyl)-15-benzyl-2,5,8,11,14,17,20-heptahydroxy-3-(1-hydroxyethyl)-12-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclotricosa-1,4,7,10,13,16,19-heptaen-21-yl]-C-hydroxycarbonimidoyl}propyl)-C-hydroxycarbonimidoyl]-2-hydroxypropyl}-C-hydroxycarbonimidoyl)propyl]-3-hydroxy-6-methyloctanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)CCC(O)CC(O)=NC(CCN)C(O)=NC(C(C)O)C(O)=NC(CCN)C(O)=NC1CCN=C(O)C(N=C(O)C(CCN)N=C(O)C(CCN)N=C(O)C(CC(C)C)N=C(O)C(CC2=CC=CC=C2)N=C(O)C(CCN)N=C1O)C(C)O

InChI Identifier

InChI=1S/C56H98N16O14/c1-7-31(4)13-14-35(75)29-44(76)63-36(15-21-57)51(81)72-46(33(6)74)56(86)68-39(18-24-60)48(78)67-41-20-26-62-55(85)45(32(5)73)71-52(82)40(19-25-61)65-47(77)37(16-22-58)66-53(83)42(27-30(2)3)69-54(84)43(28-34-11-9-8-10-12-34)70-49(79)38(17-23-59)64-50(41)80/h8-12,30-33,35-43,45-46,73-75H,7,13-29,57-61H2,1-6H3,(H,62,85)(H,63,76)(H,64,80)(H,65,77)(H,66,83)(H,67,78)(H,68,86)(H,69,84)(H,70,79)(H,71,82)(H,72,81)

InChI Key

VXKUKGSGMZZTDI-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
Cyclic alpha peptide
Macrolactam
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Amine
Carbonyl group
Alcohol
Organonitrogen compound
Organooxygen compound
Primary amine
Organic oxygen compound
Hydrocarbon derivative
Primary aliphatic amine
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	0.073 g/L	ALOGPS
logP	0.09	ALOGPS
logP	0.54	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	2.66	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	549.28 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	320.47 m³·mol⁻¹	ChemAxon
Polarizability	130.22 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

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	924.2
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	944.9
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	337.4
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	497.4
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	535.9
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	207.1
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	618.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1693.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	174.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	199.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1223.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	229.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	155.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	349.0
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	514.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	133.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	480.5
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	889.1
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	919.4

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		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

78444527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

75225361

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 Polymyxin B6 (MMDBc0018488)

MOL for #<Metabolite:0x00007f8af3791b68>

3D MOL for #<Metabolite:0x00007f8af3791b68>

3D SDF for #<Metabolite:0x00007f8af3791b68>

3D-SDF for #<Metabolite:0x00007f8af3791b68>

PDB for #<Metabolite:0x00007f8af3791b68>

3D PDB for #<Metabolite:0x00007f8af3791b68>

SMILES for #<Metabolite:0x00007f8af3791b68>

INCHI for #<Metabolite:0x00007f8af3791b68>

Structure for #<Metabolite:0x00007f8af3791b68>

3D Structure for #<Metabolite:0x00007f8af3791b68>