MiMeDB: Showing metabocard for Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine] (MMDBc0055979)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-06-17 20:12:22 UTC

Update Date

2022-08-12 20:09:31 UTC

Metabolite ID

MMDBc0055979

Metabolite Identification

Common Name

Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]

Description

iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306172222122D          

 35 35  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  1  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  1  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
  7 17  1  1  0  0  0
 17 15  2  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 13 24  1  6  0  0  0
 15 25  1  4  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 28 14  1  0  0  0  0
  7 30  1  1  0  0  0
  9 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
 13 34  1  1  0  0  0
 14 35  1  6  0  0  0
M  CHG  4  20  -1  21  -1  25  -1  29   3
M  END


  Mrv1652306172222122D          

 35 35  0  0  1  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  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
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  4  1  1  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  1  0  0  0
 14 13  1  0  0  0  0
 15  6  1  0  0  0  0
 16  7  1  0  0  0  0
  7 17  1  1  0  0  0
 17 15  2  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 13 24  1  6  0  0  0
 15 25  1  4  0  0  0
 26 16  2  0  0  0  0
 27 16  1  0  0  0  0
 28  9  1  0  0  0  0
 28 14  1  0  0  0  0
  7 30  1  1  0  0  0
  9 31  1  6  0  0  0
 11 32  1  1  0  0  0
 12 33  1  6  0  0  0
 13 34  1  1  0  0  0
 14 35  1  6  0  0  0
M  CHG  4  20  -1  21  -1  25  -1  29   3
M  END
> <DATABASE_ID>
MMDBc0055979

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO11.Fe/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14;/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27);/q;+3/p-3/t7-,9+,11+,12-,13+,14-;/m0./s1

> <INCHI_KEY>
XQDCQPPMOATTGF-CSCLAODDSA-K

> <FORMULA>
C16H18FeNO11

> <MOLECULAR_WEIGHT>
456.161

> <EXACT_MASS>
456.022921

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.799663220321094

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidate

> <JCHEM_LOGP>
-1.847447661333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.058583325257943

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9249155640575264

> <JCHEM_PKA_STRONGEST_BASIC>
-3.644726848551601

> <JCHEM_POLAR_SURFACE_AREA>
229.21999999999997

> <JCHEM_REFRACTIVITY>
121.40800000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidate

> <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       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.000   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       4.001   2.310   0.000  0.00  0.00           N+0
HETATM   18  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O-1
HETATM   22  O   UNK     0       1.334  13.090   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       5.335   4.620   0.000  0.00  0.00           O-1
HETATM   26  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.667   9.240   0.000  0.00  0.00           O+0
HETATM   29 Fe   UNK     0      -2.667   3.080   0.000  0.00  0.00          Fe+3
HETATM   30  H   UNK     0       6.668   0.770   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.667  12.320   0.000  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.000  12.320   0.000  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.334  10.010   0.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.334  10.010   0.000  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.000   7.700   0.000  0.00  0.00           H+0
CONECT    1    5    6                                                       
CONECT    2    5    8                                                       
CONECT    3    7   18                                                       
CONECT    4    9   19                                                       
CONECT    5    1    2   14                                                  
CONECT    6    1   10   15                                                  
CONECT    7    3   16   17   30                                             
CONECT    8    2   10   20                                                  
CONECT    9    4   11   28   31                                             
CONECT   10    6    8   21                                                  
CONECT   11    9   12   22   32                                             
CONECT   12   11   13   23   33                                             
CONECT   13   12   14   24   34                                             
CONECT   14    5   13   28   35                                             
CONECT   15    6   17   25                                                  
CONECT   16    7   26   27                                                  
CONECT   17    7   15                                                       
CONECT   18    3                                                            
CONECT   19    4                                                            
CONECT   20    8                                                            
CONECT   21   10                                                            
CONECT   22   11                                                            
CONECT   23   12                                                            
CONECT   24   13                                                            
CONECT   25   15                                                            
CONECT   26   16                                                            
CONECT   27   16                                                            
CONECT   28    9   14                                                       
CONECT   30    7                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   12                                                            
CONECT   34   13                                                            
CONECT   35   14                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   70    0
END

Synonyms

Value	Source
Iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidic acid	Generator

Molecular Formula

C₁₆H₁₈FeNO₁₁

Average Mass

456.161

Monoisotopic Mass

456.022921

IUPAC Name

iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzene-1-carboximidate

Traditional Name

iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxido-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzenecarboximidate

CAS Registry Number

Not Available

SMILES

[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC(=C1)[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)C(O)=O

InChI Identifier

InChI=1S/C16H21NO11.Fe/c18-3-7(16(26)27)17-15(25)6-1-5(2-8(20)10(6)21)14-13(24)12(23)11(22)9(4-19)28-14;/h1-2,7,9,11-14,18-24H,3-4H2,(H,17,25)(H,26,27);/q;+3/p-3/t7-,9+,11+,12-,13+,14-;/m0./s1

InChI Key

XQDCQPPMOATTGF-CSCLAODDSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Serine or derivatives
Hexose monosaccharide
C-glycosyl compound
Alpha-amino acid or derivatives
Beta-hydroxy acid
Benzenoid
Oxane
Monosaccharide
Hydroxy acid
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid salt
Carboxamide group
Oxacycle
Organic metal salt
Organic transition metal salt
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Metalloheterocycle
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organic zwitterion
Primary alcohol
Organonitrogen compound
Carbonyl group
Alcohol
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	-1.8	ChemAxon
pKa (Strongest Acidic)	2.92	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.22 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	121.41 m³·mol⁻¹	ChemAxon
Polarizability	35.8 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
MMDBr0017066	Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]2	Fe(III)-[N-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine]	Iron(III) salmochelin 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	1	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-(C-5-[deoxy-beta-D-glucosyl]-2,3-dihydroxybenzoyl)-L-serine] (MMDBc0055979)

MOL for #<Metabolite:0x00007f5a5b26a1a8>

3D MOL for #<Metabolite:0x00007f5a5b26a1a8>

3D SDF for #<Metabolite:0x00007f5a5b26a1a8>

3D-SDF for #<Metabolite:0x00007f5a5b26a1a8>

PDB for #<Metabolite:0x00007f5a5b26a1a8>

3D PDB for #<Metabolite:0x00007f5a5b26a1a8>

SMILES for #<Metabolite:0x00007f5a5b26a1a8>

INCHI for #<Metabolite:0x00007f5a5b26a1a8>

Structure for #<Metabolite:0x00007f5a5b26a1a8>

3D Structure for #<Metabolite:0x00007f5a5b26a1a8>