MiMeDB: Showing metabocard for triglucosyl-enterobactin (MMDBc0056343)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:23:19 UTC

Update Date

2025-10-07 16:09:45 UTC

Metabolite ID

MMDBc0056343

Metabolite Identification

Common Name

triglucosyl-enterobactin

Description

triglucosyl-enterobactin is a glycoside belonging to the class of siderophores. There is limited literature available on this metabolite, and further research is needed to fully understand its biological significance and functions.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222232D          

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M  END


  Mrv1652306172222232D          

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M  END
> <DATABASE_ID>
MMDBc0056343

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1

> <INCHI_KEY>
LXGNQOHOKDJICJ-DXZSBXLRSA-N

> <FORMULA>
C48H57N3O30

> <MOLECULAR_WEIGHT>
1155.975

> <EXACT_MASS>
1155.302687447

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
108.04524718394887

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
21

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,7S,11S)-7,11-bis[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid

> <JCHEM_LOGP>
-3.5489296099999983

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
6.904175779048866

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.375434920841725

> <JCHEM_PKA_STRONGEST_BASIC>
-6.339658279837761

> <JCHEM_POLAR_SURFACE_AREA>
568.5000000000002

> <JCHEM_REFRACTIVITY>
258.79470000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,7S,11S)-7,11-bis[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.334 -13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000 -15.400   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -13.090   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.668   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0       1.334 -10.010   0.000  0.00  0.00           N+0
HETATM   50  N   UNK     0       4.001  -5.390   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -1.334  -5.390   0.000  0.00  0.00           N+0
HETATM   52  O   UNK     0      -8.002 -15.400   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0     -10.669  -1.540   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       2.667 -15.400   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      -4.001   0.770   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.668 -17.710   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.669  -6.160   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.334 -17.710   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.335  -1.540   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -2.667  -6.160   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       4.001  -3.850   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       4.001  -8.470   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      -4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   82  H   UNK     0       1.334  -6.930   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.667  -7.700   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.334  -5.390   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.668 -16.170   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.336   2.310   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.669  -4.620   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.335 -18.480   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.668   2.310   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      -9.336  -6.930   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.001 -16.170   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       8.002   0.000   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.002  -4.620   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.667 -18.480   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.335   0.000   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.668  -6.930   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.334 -16.170   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.668  -2.310   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.335  -4.620   0.000  0.00  0.00           H+0
CONECT    1   13   16                                                       
CONECT    2   14   17                                                       
CONECT    3   15   18                                                       
CONECT    4   13   22                                                       
CONECT    5   14   23                                                       
CONECT    6   15   24                                                       
CONECT    7   25   52                                                       
CONECT    8   26   53                                                       
CONECT    9   27   54                                                       
CONECT   10   19   76                                                       
CONECT   11   20   77                                                       
CONECT   12   21   78                                                       
CONECT   13    1    4   40                                                  
CONECT   14    2    5   41                                                  
CONECT   15    3    6   42                                                  
CONECT   16    1   28   43                                                  
CONECT   17    2   29   44                                                  
CONECT   18    3   30   45                                                  
CONECT   19   10   46   49   82                                             
CONECT   20   11   48   50   83                                             
CONECT   21   12   47   51   84                                             
CONECT   22    4   28   55                                                  
CONECT   23    5   29   56                                                  
CONECT   24    6   30   57                                                  
CONECT   25    7   31   79   85                                             
CONECT   26    8   32   80   86                                             
CONECT   27    9   33   81   87                                             
CONECT   28   16   22   58                                                  
CONECT   29   17   23   59                                                  
CONECT   30   18   24   60                                                  
CONECT   31   25   34   61   88                                             
CONECT   32   26   35   62   89                                             
CONECT   33   27   36   63   90                                             
CONECT   34   31   37   64   91                                             
CONECT   35   32   38   65   92                                             
CONECT   36   33   39   66   93                                             
CONECT   37   34   40   67   94                                             
CONECT   38   35   41   68   95                                             
CONECT   39   36   42   69   96                                             
CONECT   40   13   37   79   97                                             
CONECT   41   14   38   80   98                                             
CONECT   42   15   39   81   99                                             
CONECT   43   16   49   70                                                  
CONECT   44   17   50   71                                                  
CONECT   45   18   51   72                                                  
CONECT   46   19   73   77                                                  
CONECT   47   21   74   76                                                  
CONECT   48   20   75   78                                                  
CONECT   49   19   43                                                       
CONECT   50   20   44                                                       
CONECT   51   21   45                                                       
CONECT   52    7                                                            
CONECT   53    8                                                            
CONECT   54    9                                                            
CONECT   55   22                                                            
CONECT   56   23                                                            
CONECT   57   24                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   31                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   37                                                            
CONECT   68   38                                                            
CONECT   69   39                                                            
CONECT   70   43                                                            
CONECT   71   44                                                            
CONECT   72   45                                                            
CONECT   73   46                                                            
CONECT   74   47                                                            
CONECT   75   48                                                            
CONECT   76   10   47                                                       
CONECT   77   11   46                                                       
CONECT   78   12   48                                                       
CONECT   79   25   40                                                       
CONECT   80   26   41                                                       
CONECT   81   27   42                                                       
CONECT   82   19                                                            
CONECT   83   20                                                            
CONECT   84   21                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  210    0
END

Synonyms

Not Available

Molecular Formula

C₄₈H₅₇N₃O₃₀

Average Mass

1155.975

Monoisotopic Mass

1155.302687447

IUPAC Name

N-[(3S,7S,11S)-7,11-bis[({2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}(hydroxy)methylidene)amino]-2,6,10-trioxo-1,5,9-trioxacyclododecan-3-yl]-2,3-dihydroxy-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]1(CO)O[C@@]([H])(C2=CC(C(O)=N[C@@]3([H])COC(=O)[C@]([H])(COC(=O)[C@]([H])(COC3=O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)N=C(O)C3=C(O)C(O)=CC(=C3)[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)=C(O)C(O)=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C48H57N3O30/c52-7-25-31(61)34(64)37(67)40(79-25)13-1-16(28(58)22(55)4-13)43(70)49-19-10-76-47(74)21(51-45(72)18-3-15(6-24(57)30(18)60)42-39(69)36(66)33(63)27(9-54)81-42)12-78-48(75)20(11-77-46(19)73)50-44(71)17-2-14(5-23(56)29(17)59)41-38(68)35(65)32(62)26(8-53)80-41/h1-6,19-21,25-27,31-42,52-69H,7-12H2,(H,49,70)(H,50,71)(H,51,72)/t19-,20-,21-,25+,26+,27+,31+,32+,33+,34-,35-,36-,37+,38+,39+,40-,41-,42-/m0/s1

InChI Key

LXGNQOHOKDJICJ-DXZSBXLRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic glycodepsipeptides. These are peptidomimetic containing a glycodepisipeptide backbone that lies in a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic glycodepsipeptides

Alternative Parents

Substituents

Cyclic glycodepsipeptide
Phenolic glycoside
N-acyl-alpha amino acid or derivatives
Macrolide
Macrolactam
Alpha-amino acid ester
Glycosyl compound
C-glycosyl compound
Salicylic acid or derivatives
Salicylamide
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Benzamide
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Vinylogous acid
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Carboxylic acid ester
Carboxamide group
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-3.5	ChemAxon
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	21	ChemAxon
Polar Surface Area	568.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	258.79 m³·mol⁻¹	ChemAxon
Polarizability	108.05 Å³	ChemAxon
Number of Rings	7	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

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)	2025-10-24	897.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-24	650.0
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-24	204.9
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-24	541.2
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-24	464.0
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-24	204.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	1118.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	1267.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-24	644.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	151.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-24	499.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-24	183.9
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	58.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	895.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-24	576.0
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	122.6
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-24	425.7
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-24	1686.7
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-24	894.5

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	Proteobacteria	1	Human ; Human feces

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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102264108

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for triglucosyl-enterobactin (MMDBc0056343)

MOL for #<Metabolite:0x00007f9ac1dc7bf8>

3D MOL for #<Metabolite:0x00007f9ac1dc7bf8>

3D SDF for #<Metabolite:0x00007f9ac1dc7bf8>

3D-SDF for #<Metabolite:0x00007f9ac1dc7bf8>

PDB for #<Metabolite:0x00007f9ac1dc7bf8>

3D PDB for #<Metabolite:0x00007f9ac1dc7bf8>

SMILES for #<Metabolite:0x00007f9ac1dc7bf8>

INCHI for #<Metabolite:0x00007f9ac1dc7bf8>

Structure for #<Metabolite:0x00007f9ac1dc7bf8>

3D Structure for #<Metabolite:0x00007f9ac1dc7bf8>