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Record Information
Version4.0
StatusDetected and Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2017-12-07 02:51:38 UTC
HMDB IDHMDB0015531
Secondary Accession Numbers
  • HMDB15531
Metabolite Identification
Common NameIron
DescriptionA metallic element found in certain minerals, in nearly all soils, and in mineral waters. It is an essential constituent of hemoglobin, cytochrome, and other components of respiratory enzyme systems. Its chief functions are in the transport of oxygen to tissue (hemoglobin) and in cellular oxidation mechanisms. Depletion of iron stores may result in iron-deficiency anemia. Iron is used to build up the blood in anemia.
Structure
Thumb
Synonyms
ValueSource
26FeChEBI
EisenChEBI
FeChEBI
ferChEBI
FerrumChEBI
HierroChEBI
Chemical FormulaFe
Average Molecular Weight55.845
Monoisotopic Molecular Weight55.934942133
IUPAC Nameiron
Traditional Nameiron
CAS Registry Number7439-89-6
SMILES
[Fe]
InChI Identifier
InChI=1S/Fe
InChI KeyXEEYBQQBJWHFJM-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.
KingdomChemical entities
Super ClassInorganic compounds
ClassHomogeneous metal compounds
Sub ClassHomogeneous transition metal compounds
Direct ParentHomogeneous transition metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous transition metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Process

Naturally occurring process:

  Biological process:

    Biochemical pathway:

Disposition

Biological Location:

  Biofluid and excreta:

Role

Industrial application:

  Pharmaceutical industry:

Biological role:

Indirect biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point1538 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd9668683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd9668683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd9668683View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75eView in MoNA
Biological Properties
Cellular LocationsNot Available
Biofluid Locations
  • Blood
  • Urine
Tissue LocationNot Available
Pathways
NameSMPDB/PathwhizKEGG
GalactosemiaPw000200Pw000200 greyscalePw000200 simpleNot Available
Galactosemia II (GALK)Pw000471Pw000471 greyscalePw000471 simpleNot Available
Galactosemia IIIPw000472Pw000472 greyscalePw000472 simpleNot Available
HawkinsinuriaPw000181Pw000181 greyscalePw000181 simpleNot Available
Hyper-IgD syndromePw000485Pw000485 greyscalePw000485 simpleNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01592 details
BloodDetected and Quantified2.87-22.92 uMChildren (0 - <14 years old)Both
Normal
    • CALIPER Paediatri...
details
BloodDetected and Quantified3.58-29.009 uMAdolescent (14 - <19 years oldFemale
Normal
    • CALIPER Paediatri...
details
BloodDetected and Quantified5.55-30.083 uMAdolescent (14 - <19 years oldMale
Normal
    • CALIPER Paediatri...
details
BloodDetected and Quantified9.00-30.0 uMAdult (>18 years old)Female
Normal
details
BloodDetected and Quantified12.0-32.0 uMAdult (>18 years old)Male
Normal
details
UrineExpected but not Quantified Not AvailableNot AvailableTaking drug identified by DrugBank entry DB01592 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01592
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID22368
KEGG Compound IDC00023
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron
METLIN IDNot Available
PubChem Compound23925
PDB IDNot Available
ChEBI ID18248
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available