Livestock Metabolome Database: Showing metabocard for Iron (LMDB00651)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:54:40 UTC

Update Date

2020-03-11 21:24:25 UTC

Lmdb

LMDB00651

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Iron

Description

Iron, also known as fe (II) ion or fe(ii), 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. Iron is a weakly acidic compound (based on its pKa). Its chief functions are in the transport of oxygen to tissue (hemoglobin) and in cellular oxidation mechanisms. Iron exists in all living species, ranging from bacteria to humans. In humans, iron is involved in ibuprofen action 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. Outside of the human body, Iron has been detected, but not quantified in, several different foods, such as chinese cinnamons, nutmegs, sorghums, mustard spinachs, and acorns. This could make iron a potential biomarker for the consumption of these foods. Iron is a potentially toxic compound. Depletion of iron stores may result in iron-deficiency anemia. Those who are iron deficient may absorb up to 95% of an iron dose.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
FE (II) ion	ChEBI
Fe(II)	ChEBI
Fe2+	ChEBI
Fe(2+)	ChEBI
Ferrous ion	ChEBI
Iron ion(2+)	ChEBI
Iron(2+)	Kegg
Armco iron	HMDB
Carbonyl iron	HMDB
FE	HMDB
Ferrovac e	HMDB
Hematite	HMDB
Infed	HMDB
Limonite	HMDB
LOHA	HMDB
Magnetite	HMDB
Malleable iron	HMDB
Metopirone	HMDB
Metyrapone	HMDB
PZH2m	HMDB
PZHO	HMDB
Remko	HMDB
Suy-b 2	HMDB
Taconite	HMDB
Venofer	HMDB
Wrought iron	HMDB
Iron hydroxide (fe(OH)3)	MeSH, HMDB
Iron oxyhydroxide	MeSH, HMDB
Ferric hydroxide	MeSH, HMDB
Iron hydroxide (III)	MeSH, HMDB

Chemical Formula

Average Molecular Weight

55.845

Monoisotopic Molecular Weight

55.934942133

IUPAC Name

lambda2-iron(2+) ion

Traditional Name

lambda2-iron(2+) ion

CAS Registry Number

7439-89-6

SMILES

[Fe]

InChI Identifier

InChI=1S/Fe

InChI Key

XEEYBQQBJWHFJM-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

monoatomic dication (CHEBI:29033 )
divalent metal cation (CHEBI:29033 )
iron cation (CHEBI:29033 )
a cation (FE+2 )

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.77	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
Physiological Charge	2	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	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Milk
Ruminal Fluid
Serum

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Milk	Detected and Quantified	0.8 mg/kg	Not Available	Bovine	Park, Y. W; Juáre...	details
Milk	Detected and Quantified	0.8 mg/kg	Not Available	Ovine	Park, Y. W; Juáre...	details
Milk	Detected and Quantified	0.7 mg/kg	Not Available	Caprine	Park, Y. W; Juáre...	details
Ruminal Fluid	Detected and Quantified	26.4 +/- 5.0 uM	Not Available	Bovine	Saleem F, Bouatra...	details
Ruminal Fluid	Detected and Quantified	7341.749 uM	Not Available	Ovine	M.L.K. Bonsi, P.O...	details
Ruminal Fluid	Detected and Quantified	11281.225-13268.869 uM	Not Available	Ovine	M.L.K. Bonsi, P.O...	details
Ruminal Fluid	Detected and Quantified	7664.0702-10976.811 uM	Not Available	Ovine	M.L.K. Bonsi, P.O...	details
Serum	Detected and Quantified	51.8 +/- 21.19 uM	Not Available	Ovine	Candidate serum m...	details