Showing metabocard for Fe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine] (MMDBc0055976)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:12:18 UTC
Update Date2022-08-12 20:09:31 UTC
Metabolite IDMMDBc0055976
Metabolite Identification
Common NameFe(III)-[N-(2,3-dihydroxybenzoyl)-L-serine]
Descriptioniron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidate belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom. Based on a literature review very few articles have been published on iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000562307584ac8>

  Mrv1652306172222122D          

 19 18  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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
   -1.4289   -0.8250    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  1  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  4  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
  6 19  1  1  0  0  0
M  CHG  4  13  -1  14  -1  15  -1  18   3
M  END
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3D MOL for #<Metabolite:0x0000562307584ac8>

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3D SDF for #<Metabolite:0x0000562307584ac8>
  Mrv1652306172222122D          

 19 18  0  0  1  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  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    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
   -0.0000    2.4750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    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
   -1.4289   -0.8250    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
  6 11  1  1  0  0  0
 11  9  2  0  0  0  0
 12  4  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  4  0  0  0
 16 10  2  0  0  0  0
 17 10  1  0  0  0  0
  6 19  1  1  0  0  0
M  CHG  4  13  -1  14  -1  15  -1  18   3
M  END
> <DATABASE_ID>
MMDBc0055976

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-3/t6-;/m0./s1

> <INCHI_KEY>
GRWHJFDPSIMTMT-RGMNGODLSA-K

> <FORMULA>
C10H8FeNO6

> <MOLECULAR_WEIGHT>
294.02

> <EXACT_MASS>
293.970098

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.144387897858174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidate

> <JCHEM_LOGP>
0.9098732436666663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.105645238183685

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0728449888002496

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37686221996446834

> <JCHEM_POLAR_SURFACE_AREA>
139.07

> <JCHEM_REFRACTIVITY>
88.28970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzenecarboximidate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000562307584ac8>
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PDB for #<Metabolite:0x0000562307584ac8>
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  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O-1
HETATM   14  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18 Fe   UNK     0      -2.667  -1.540   0.000  0.00  0.00          Fe+3
HETATM   19  H   UNK     0       2.667   7.700   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    6   12                                                       
CONECT    5    2    8    9                                                  
CONECT    6    4   10   11   19                                             
CONECT    7    3    8   13                                                  
CONECT    8    5    7   14                                                  
CONECT    9    5   11   15                                                  
CONECT   10    6   16   17                                                  
CONECT   11    6    9                                                       
CONECT   12    4                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    9                                                            
CONECT   16   10                                                            
CONECT   17   10                                                            
CONECT   19    6                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

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3D PDB for #<Metabolite:0x0000562307584ac8>
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SMILES for #<Metabolite:0x0000562307584ac8>
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC=C1)C(O)=O
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INCHI for #<Metabolite:0x0000562307584ac8>
InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-3/t6-;/m0./s1
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Synonyms
ValueSource
Iron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidic acidGenerator
Molecular FormulaC10H8FeNO6
Average Mass294.02
Monoisotopic Mass293.970098
IUPAC Nameiron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzene-1-carboximidate
Traditional Nameiron(3+) ion N-[(1S)-1-carboxy-2-hydroxyethyl]-2,3-dioxidobenzenecarboximidate
CAS Registry NumberNot Available
SMILES
[Fe+3].[H][C@@](CO)(N=C([O-])C1=C([O-])C([O-])=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C10H11NO6.Fe/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14;/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17);/q;+3/p-3/t6-;/m0./s1
InChI KeyGRWHJFDPSIMTMT-RGMNGODLSA-K