AFCDB: Iron (FDB016251)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:19 UTC

Update date

2019-11-26 03:12:57 UTC

Primary ID

FDB016251

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Iron

Description

Iron, also known as 26FE or fer, 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 possibly neutral. Iron is found, on average, in the highest concentration within a few different foods, such as corn salad, mugworts, and common thymes and in a lower concentration in soy yogurts, breakfast sandwichs, and cuttlefish. Iron has also been detected, but not quantified in, several different foods, such as caseins, spotted seals, shea tree, asian pears, and drippings. This could make iron a potential biomarker for the consumption of these foods.

CAS Number

15438-31-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.77	ChemAxon
Physiological Charge	0	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

Chemical Formula

IUPAC name

iron

InChI Identifier

InChI=1S/Fe

InChI Key

XEEYBQQBJWHFJM-UHFFFAOYSA-N

Isomeric SMILES

[Fe]

Average Molecular Weight

55.845

Monoisotopic Molecular Weight

55.934942133

Classification

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

elemental iron (CHEBI:82664 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant:

Animal

Biological location:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Biological role:

Trace element

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Fe 100.00%	DFC
Melting Point	Mp 1535°	DFC
Boiling Point	Bp 3000° (2750°)	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

25394

ChEMBL ID

Not Available

KEGG Compound ID

C14818

Pubchem Compound ID

27284

Pubchem Substance ID

Not Available

ChEBI ID

18248

Phenol-Explorer ID

Not Available

DrugBank ID

DB01592

HMDB ID

HMDB00692

CRC / DFC (Dictionary of Food Compounds) ID

EAFUS ID

Dr. Duke ID

BIGG ID

KNApSAcK ID

Not Available

HET ID

FE2

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Iron

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
anti akathisic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti anemic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti cancer	35610	A substance that inhibits or prevents the proliferation of neoplasms.	DUKE
anti cheilitic			DUKE
anti menorrhagic	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
prooxidant			DUKE

Enzymes

Name	Gene Name	UniProt ID
Tyrosine 3-monooxygenase	TH	P07101
Phenylalanine-4-hydroxylase	PAH	P00439
Prolyl 4-hydroxylase subunit alpha-2	P4HA2	O15460
Prolyl 4-hydroxylase subunit alpha-1	P4HA1	P13674
Prolyl 4-hydroxylase subunit alpha-3	P4HA3	Q7Z4N8
Tryptophan 5-hydroxylase 1	TPH1	P17752
Tryptophan 5-hydroxylase 2	TPH2	Q8IWU9
Aconitate hydratase, mitochondrial	ACO2	Q99798
Ribonucleoside-diphosphate reductase large subunit	RRM1	P23921
3-hydroxyanthranilate 3,4-dioxygenase	HAAO	P46952
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 1	NDUFB1	O75438
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12	NDUFA12	Q9UI09
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1	NDUFA1	O15239
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4-like 2	NDUFA4L2	Q9NRX3
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 3	NDUFA3	O95167
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 8	NDUFA8	P51970
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4	NDUFA4	O00483
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	NDUFA11	Q86Y39
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6	NDUFA6	P56556
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 4	NDUFB4	O95168
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 7	NDUFA7	O95182
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 2	NDUFA2	O43678
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 5, mitochondrial	NDUFB5	O43674
NADH dehydrogenase [ubiquinone] 1 subunit C2	NDUFC2	O95298
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 3	NDUFB3	O43676
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 7	NDUFB7	P17568
Acyl carrier protein, mitochondrial	NDUFAB1	O14561
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 5	NDUFA5	Q16718
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9	NDUFB9	Q9Y6M9
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13	NDUFA13	Q9P0J0
Cytochrome b-c1 complex subunit Rieske, mitochondrial	UQCRFS1	P47985
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 11, mitochondrial	NDUFB11	Q9NX14
NADH dehydrogenase (Ubiquinone) 1 beta subcomplex, 2, 8kDa	NDUFB2	A4D1T5
2-oxoglutarate and iron-dependent oxygenase domain-containing protein 1	OGFOD1	Q8N543
2-oxoglutarate and iron-dependent oxygenase domain-containing protein 2	OGFOD2	Q6N063

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Saxholt, E., et al. 'Danish food composition databank, revision 7.' Department of Nutrition, National Food Institute, Technical University of Denmark (2008).
— U.S. Department of Agriculture, Agricultural Research Service. 2008. USDA National Nutrient Database for Standard Reference, Release 21. Nutrient Data Laboratory Home Page.
— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Iron (FDB016251)

Structure for FDB016251 (Iron)