MiMeDB: Showing metabocard for Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]2 (MMDBc0055977)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:20 UTC

Update Date

2022-08-12 20:09:31 UTC

Metabolite ID

MMDBc0055977

Metabolite Identification

Common Name

Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]2

Description

iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222122D          

 36 36  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 11 21  1  6  0  0  0
 21 17  2  0  0  0  0
 12 22  1  6  0  0  0
 22 18  2  0  0  0  0
 23  7  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 17 28  1  4  0  0  0
 18 29  1  4  0  0  0
 30 19  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33  8  1  0  0  0  0
 33 20  1  0  0  0  0
 11 35  1  6  0  0  0
 12 36  1  6  0  0  0
M  CHG  6  24  -1  25  -1  26  -1  27  -1  28  -1  34   3
M  END


  Mrv1652306172222122D          

 36 36  0  0  1  0            999 V2000
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  6  2  0  0  0  0
 15  9  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  1  0  0  0  0
 20 11  1  0  0  0  0
 11 21  1  6  0  0  0
 21 17  2  0  0  0  0
 12 22  1  6  0  0  0
 22 18  2  0  0  0  0
 23  7  1  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 17 28  1  4  0  0  0
 18 29  1  4  0  0  0
 30 19  2  0  0  0  0
 31 19  1  0  0  0  0
 32 20  2  0  0  0  0
 33  8  1  0  0  0  0
 33 20  1  0  0  0  0
 11 35  1  6  0  0  0
 12 36  1  6  0  0  0
M  CHG  6  24  -1  25  -1  26  -1  27  -1  28  -1  34   3
M  END
> <DATABASE_ID>
MMDBc0055977

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe+3].[H][C@@](COC(=O)[C@]([H])(CO)N=C([O-])C1=C([O-])C([O-])=CC=C1)(N=C(O)C1=C([O-])C([O-])=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-5/t11-,12-;/m0./s1

> <INCHI_KEY>
BAYYDYBPOKJHII-FXMYHANSSA-I

> <FORMULA>
C20H15FeN2O11

> <MOLECULAR_WEIGHT>
515.189

> <EXACT_MASS>
515.003617

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.4903827355537

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate

> <JCHEM_LOGP>
2.4842176119999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.687783635111187

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.952209981027179

> <JCHEM_PKA_STRONGEST_BASIC>
-6.323220046629349

> <JCHEM_POLAR_SURFACE_AREA>
244.07999999999996

> <JCHEM_REFRACTIVITY>
162.53690000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzenecarboximidate

> <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       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.339 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      17.338  -6.930   0.000  0.00  0.00           N+0
HETATM   23  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -6.160   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0      20.005 -13.090   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O-1
HETATM   27  O   UNK     0      17.338 -11.550   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      17.338  -3.850   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      13.337  -6.160   0.000  0.00  0.00           O+0
HETATM   34 Fe   UNK     0       1.334  -5.390   0.000  0.00  0.00          Fe+3
HETATM   35  H   UNK     0      12.003  -5.390   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0      14.670  -5.390   0.000  0.00  0.00           H+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   13                                                       
CONECT    6    2   14                                                       
CONECT    7   11   23                                                       
CONECT    8   12   33                                                       
CONECT    9    3   15   17                                                  
CONECT   10    4   16   18                                                  
CONECT   11    7   20   21   35                                             
CONECT   12    8   19   22   36                                             
CONECT   13    5   15   24                                                  
CONECT   14    6   16   25                                                  
CONECT   15    9   13   26                                                  
CONECT   16   10   14   27                                                  
CONECT   17    9   21   28                                                  
CONECT   18   10   22   29                                                  
CONECT   19   12   30   31                                                  
CONECT   20   11   32   33                                                  
CONECT   21   11   17                                                       
CONECT   22   12   18                                                       
CONECT   23    7                                                            
CONECT   24   13                                                            
CONECT   25   14                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   17                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33    8   20                                                       
CONECT   35   11                                                            
CONECT   36   12                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   72    0
END

Synonyms

Value	Source
Iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidic acid	Generator

Molecular Formula

C₂₀H₁₅FeN₂O₁₁

Average Mass

515.189

Monoisotopic Mass

515.003617

IUPAC Name

iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzene-1-carboximidate

Traditional Name

iron(3+) ion N-[(2S)-1-[(2S)-2-carboxy-2-{[(2,3-dioxidophenyl)(hydroxy)methylidene]amino}ethoxy]-3-hydroxy-1-oxopropan-2-yl]-2,3-dioxidobenzenecarboximidate

CAS Registry Number

Not Available

SMILES

[Fe+3].[H][C@@](COC(=O)[C@]([H])(CO)N=C([O-])C1=C([O-])C([O-])=CC=C1)(N=C(O)C1=C([O-])C([O-])=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C20H20N2O11.Fe/c23-7-11(21-17(28)9-3-1-5-13(24)15(9)26)20(32)33-8-12(19(30)31)22-18(29)10-4-2-6-14(25)16(10)27;/h1-6,11-12,23-27H,7-8H2,(H,21,28)(H,22,29)(H,30,31);/q;+3/p-5/t11-,12-;/m0./s1

InChI Key

BAYYDYBPOKJHII-FXMYHANSSA-I

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Benzenoid
Dicarboxylic acid or derivatives
Secondary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organic metal salt
Organic transition metal salt
Organoheterocyclic compound
Metalloheterocycle
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Organic anion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	2.48	ChemAxon
pKa (Strongest Acidic)	2.95	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	244.08 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	162.54 m³·mol⁻¹	ChemAxon
Polarizability	41.49 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

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0016988	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]2	Iron(III) enterobactin esterase	Ester hydrolysis	RHEA	34755880
MMDBr0016989	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]3	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]2	Iron(III) enterobactin esterase	Ester hydrolysis	RHEA	34755880
MMDBr0016990	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]2	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]	Iron(III) enterobactin esterase	Ester hydrolysis	RHEA	34755880
MMDBr0016991	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]2	Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]	Iron(III) enterobactin esterase	Ester hydrolysis	RHEA	34755880

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	Proteobacteria	5	Human ; Human feces

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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]2 (MMDBc0055977)

MOL for #<Metabolite:0x000055d2461b9388>

3D MOL for #<Metabolite:0x000055d2461b9388>

3D SDF for #<Metabolite:0x000055d2461b9388>

3D-SDF for #<Metabolite:0x000055d2461b9388>

PDB for #<Metabolite:0x000055d2461b9388>

3D PDB for #<Metabolite:0x000055d2461b9388>

SMILES for #<Metabolite:0x000055d2461b9388>

INCHI for #<Metabolite:0x000055d2461b9388>

Structure for #<Metabolite:0x000055d2461b9388>

3D Structure for #<Metabolite:0x000055d2461b9388>