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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (6) Show 6 proteins XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:01 UTC

HMDB ID

HMDB0015531

Secondary Accession Numbers

HMDB0012943
HMDB12943
HMDB15531

Metabolite Identification

Common Name

Iron

Description

Iron is a metallic element found in certain minerals, in nearly all soils, and in mineral waters. Iron is required for life. It exists in all living species, ranging from bacteria to humans. It can be found primarily in blood and 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. In humans, iron is involved in several metabolic pathways, some of which include the rofecoxib pathway, magnesium salicylate action pathway, etodolac pathway, and diclofenac pathway. Iron is also involved in several metabolic disorders, some of which include adenine phosphoribosyltransferase deficiency (APRT), porphyria variegata (PV), adenylosuccinate lyase deficiency, and AICA-ribosiduria. The major activity of supplemental iron is in the prevention and treatment of iron-deficiency anemia. Iron has putative immune-enhancing, anticarcinogenic, and cognition-enhancing activities. Iron can be found in a number of food items such as chinese water chestnut, hyssop, daikon radish, and peppermint, which makes it a potential biomarker for the consumption of these food products.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
FE (III) ion	ChEBI
Fe(III)	ChEBI
Fe(3+)	ChEBI
Ferric ion	ChEBI
Ferric iron	ChEBI
Iron, ion (fe(3+))	ChEBI
Iron(3+)	Kegg

Chemical Formula

Average Molecular Weight

55.845

Monoisotopic Molecular Weight

55.934942133

IUPAC Name

iron(3+) ion

Traditional Name

iron(3+) ion

CAS Registry Number

7439-89-6

SMILES

[Fe+3]

InChI Identifier

InChI=1S/Fe/q+3

InChI Key

VTLYFUHAOXGGBS-UHFFFAOYSA-N

Chemical Taxonomy

Description

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.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous transition metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous transition metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous transition metal

Molecular Framework

Not Available

External Descriptors

iron cation (CHEBI:29034 )
monoatomic trication (CHEBI:29034 )
a cation (FE+3 )

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	1538 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.77	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0 m³·mol⁻¹	ChemAxon
Polarizability	1.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	896.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	426.3 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	194.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	352.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	209.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	318.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	409.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	640.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	651.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	176.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	747.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	288.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	691.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	375.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	305.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Iron	[Fe+3]	696.0	Standard polar	33892256
Iron	[Fe+3]	230.1	Standard non polar	33892256
Iron	[Fe+3]	46.4	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron 10V, Positive-QTOF	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron 20V, Positive-QTOF	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron 40V, Positive-QTOF	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron 10V, Negative-QTOF	splash10-0udi-9000000000-3335fec4c3184739b75e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron 20V, Negative-QTOF	splash10-0udi-9000000000-3335fec4c3184739b75e	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Iron 40V, Negative-QTOF	splash10-0udi-9000000000-3335fec4c3184739b75e	2015-09-15	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Ubiquinone Biosynthesis
Arachidonic Acid Metabolism
Leukotriene C4 Synthesis Deficiency		Not Available
Piroxicam Action Pathway		Not Available
Acetylsalicylic Acid Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01592	21059682	details
Blood	Detected and Quantified	2.87-22.92 uM	Children (0 - <14 years old)	Both	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	3.58-29.009 uM	Adolescent (14 - <19 years old	Female	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	5.55-30.083 uM	Adolescent (14 - <19 years old	Male	Normal	CALIPER Paediatri...	details
Blood	Detected and Quantified	9.00-30.0 uM	Adult (>18 years old)	Female	Normal	Molecular You	details
Blood	Detected and Quantified	12.0-32.0 uM	Adult (>18 years old)	Male	Normal	Molecular You	details
Blood	Detected and Quantified	10.744-26.860 uM	Adult (>18 years old)	Not Specified	Normal	23049345	details
Blood	Detected and Quantified	16.653 (2.686-40.290) uM	Adult (>18 years old)	Female	Normal	8943161	details
Blood	Detected and Quantified	19.339 (3.760-41.364) uM	Adult (>18 years old)	Male	Normal	8943161	details
Blood	Detected and Quantified	16.7 +/- 6.0 uM	Adult (>18 years old)	Both	Normal	3233740	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01592	21059682	details
Urine	Detected and Quantified	0.36 (0.018-0.83) umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	28478178	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	5.551-6.625 uM	Adult (>18 years old)	Female	Aceruloplasminemia	23049345	details
Blood	Detected and Quantified	22.204 (7.521-44.0505) uM	Adult (>18 years old)	Male	Hemochromatosis, type 1	8943161	details
Blood	Detected and Quantified	18.444 (1.0744-42.976) uM	Adult (>18 years old)	Female	Hemochromatosis, type 1	8943161	details
Blood	Detected and Quantified	15.1 +/- 6.6 uM	Adult (>18 years old)	Both	Erythropoietic protoporphyria	3233740	details
Blood	Detected and Quantified	25.4 uM	Adult (>18 years old)	Female	Lecithin:cholesterol Acyltransferase Deficiency	16051254	details

Associated Disorders and Diseases

Disease References

Aceruloplasminemia
Roberti Mdo R, Borges Filho HM, Goncalves CH, Lima FL: Aceruloplasminemia: a rare disease - diagnosis and treatment of two cases. Rev Bras Hematol Hemoter. 2011;33(5):389-92. doi: 10.5581/1516-8484.20110104. [PubMed:23049345 ]
Hemochromatosis, type 1
Bulaj ZJ, Griffen LM, Jorde LB, Edwards CQ, Kushner JP: Clinical and biochemical abnormalities in people heterozygous for hemochromatosis. N Engl J Med. 1996 Dec 12;335(24):1799-805. doi: 10.1056/NEJM199612123352403. [PubMed:8943161 ]
Erythropoietic protoporphyria
Cole DE, Farag S, Dooley KC: Ethanolaminuria: a non-specific laboratory finding in the seriously ill infant. Clin Biochem. 1988 Oct;21(5):297-300. [PubMed:3233740 ]
Lecithin:cholesterol Acyltransferase Deficiency
Idzior-Walus B, Sieradzki J, Kostner G, Malecki MT, Klupa T, Wesolowska T, Rostworowski W, Hartwich J, Walus M, Kiec AD, Naruszewicz M: Familial lecithin-cholesterol acyltransferase deficiency: biochemical characteristics and molecular analysis of a new LCAT mutation in a Polish family. Atherosclerosis. 2006 Apr;185(2):413-20. Epub 2005 Jul 26. [PubMed:16051254 ]

Associated OMIM IDs

604290 (Aceruloplasminemia)
235200 (Hemochromatosis, type 1)
177000 (Erythropoietic protoporphyria)
245900 (Lecithin:cholesterol Acyltransferase Deficiency)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029221

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14819

BioCyc ID

FE%2b3

BiGG ID

Not Available

Wikipedia Link

Iron(III)

METLIN ID

Not Available

PubChem Compound

29936

PDB ID

Not Available

ChEBI ID

29034

Food Biomarker Ontology

Not Available

VMH ID

FE3

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Enzymes

Enzyme Details

1. Heme oxygenase 2

General function:: Involved in heme oxygenase (decyclizing) activity
Specific function:: Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Heme oxygenase 2 could be implicated in the production of carbon monoxide in brain where it could act as a neurotransmitter.
Gene Name:: HMOX2
Uniprot ID:: P30519
Molecular weight:: 36032.615

Reactions

Hemoglobin + FADH + Oxygen → Globin + Biliverdin + Carbon monoxide + Iron + FAD + Water	details

Enzyme Details

2. Heme oxygenase 1

General function:: Involved in heme oxygenase (decyclizing) activity
Specific function:: Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed.
Gene Name:: HMOX1
Uniprot ID:: P09601
Molecular weight:: 32818.345

Reactions

Hemoglobin + FADH + Oxygen → Globin + Biliverdin + Carbon monoxide + Iron + FAD + Water	details

Enzyme Details

3. Ferritin, mitochondrial

General function:: Involved in oxidoreductase activity
Specific function:: Stores iron in a soluble, non-toxic, readily available form. Important for iron homeostasis. Has ferroxidase activity. Iron is taken up in the ferrous form and deposited as ferric hydroxides after oxidation.
Gene Name:: FTMT
Uniprot ID:: Q8N4E7
Molecular weight:: 27537.885

Reactions

Fe2+ + Hydrogen Ion + Oxygen → Iron + Water	details

Enzyme Details

4. Ceruloplasmin

General function:: Involved in oxidoreductase activity
Specific function:: Ceruloplasmin is a blue, copper-binding (6-7 atoms per molecule) glycoprotein. It has ferroxidase activity oxidizing Fe(2+) to Fe(3+) without releasing radical oxygen species. It is involved in iron transport across the cell membrane. Provides Cu(2+) ions for the ascorbate-mediated deaminase degradation of the heparan sulfate chains of GPC1. May also play a role in fetal lung development or pulmonary antioxidant defense (By similarity).
Gene Name:: CP
Uniprot ID:: P00450
Molecular weight:: 122204.45

Reactions

Fe2+ + Hydrogen Ion + Oxygen → Iron + Water	details

Enzyme Details

5. Frataxin, mitochondrial

General function:: Involved in cellular iron ion homeostasis
Specific function:: Promotes the biosynthesis of heme and assembly and repair of iron-sulfur clusters by delivering Fe(2+) to proteins involved in these pathways. May play a role in the protection against iron-catalyzed oxidative stress through its ability to catalyze the oxidation of Fe(2+) to Fe(3+); the oligomeric form but not the monomeric form has in vitro ferroxidase activity. May be able to store large amounts of iron in the form of a ferrihydrite mineral by oligomerization; however, the physiological relevance is unsure as reports are conflicting and the function has only been shown using heterologous overexpression systems. Modulates the RNA-binding activity of ACO1.
Gene Name:: FXN
Uniprot ID:: Q16595
Molecular weight:: 23134.895

Reactions

Fe2+ + Hydrogen Ion + Oxygen → Iron + Water	details

Enzyme Details

6. Ferritin heavy chain

General function:: Involved in oxidoreductase activity
Specific function:: Stores iron in a soluble, non-toxic, readily available form. Important for iron homeostasis. Has ferroxidase activity. Iron is taken up in the ferrous form and deposited as ferric hydroxides after oxidation. Also plays a role in delivery of iron to cells. Mediates iron uptake in capsule cells of the developing kidney (By similarity).
Gene Name:: FTH1
Uniprot ID:: P02794
Molecular weight:: 21225.47

Reactions

Fe2+ + Hydrogen Ion + Oxygen → Iron + Water	details

Showing metabocard for Iron (HMDB0015531)

MOL for HMDB0015531 (Iron)

3D MOL for HMDB0015531 (Iron)

3D SDF for HMDB0015531 (Iron)

3D-SDF for HMDB0015531 (Iron)

PDB for HMDB0015531 (Iron)

3D PDB for HMDB0015531 (Iron)

SMILES for HMDB0015531 (Iron)

INCHI for HMDB0015531 (Iron)

Structure for HMDB0015531 (Iron)

3D Structure for HMDB0015531 (Iron)

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Reactions

Reactions

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