Showing metabocard for Iron(3+) (MMDBc0000292)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-28 00:08:52 UTC
Update Date2024-10-06 18:18:37 UTC
Metabolite IDMMDBc0000292
Metabolite Identification
Common NameIron(3+)
DescriptionFe3+, also known as ferric ion or fe(iii), belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom. Fe3+ is possibly neutral. In humans, fe3+ is involved in gemcitabine metabolism pathway. Outside of the human body, Fe3+ has been detected, but not quantified in, several different foods, such as sparkleberries, orange mints, butternut squash, onion-family vegetables, and elliott's blueberries. This could make fe3+ a potential biomarker for the consumption of these foods.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000559d01038bf0>


  Mrv1652309042000362D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D MOL for #<Metabolite:0x0000559d01038bf0>

HMDB0015531
     RDKit          3D
Iron
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D SDF for #<Metabolite:0x0000559d01038bf0>


  Mrv1652309042000362D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
> <DATABASE_ID>
MMDBc0000292

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe+3]

> <INCHI_IDENTIFIER>
InChI=1S/Fe/q+3

> <INCHI_KEY>
VTLYFUHAOXGGBS-UHFFFAOYSA-N

> <FORMULA>
Fe

> <MOLECULAR_WEIGHT>
55.845

> <EXACT_MASS>
55.934942133

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
5.46

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000559d01038bf0>

HMDB0015531
     RDKit          3D
Iron
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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PDB for #<Metabolite:0x0000559d01038bf0>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+3
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x0000559d01038bf0>

COMPND    HMDB0015531
HETATM    1 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE3+
END
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SMILES for #<Metabolite:0x0000559d01038bf0>

[Fe+3]
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INCHI for #<Metabolite:0x0000559d01038bf0>

InChI=1S/Fe/q+3
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Synonyms
ValueSource
FE (III) ionChEBI
Fe(III)ChEBI
Fe(3+)ChEBI
Ferric ionChEBI
Ferric ironChEBI
Iron, ion (fe(3+))ChEBI
Iron(3+)Kegg
Molecular FormulaFe
Average Mass55.845
Monoisotopic Mass55.934942133
IUPAC Nameiron(3+) ion
Traditional Nameiron(3+) ion
CAS Registry Number20074-52-6
SMILES
[Fe+3]
InChI Identifier
InChI=1S/Fe/q+3
InChI KeyVTLYFUHAOXGGBS-UHFFFAOYSA-N