Showing metabocard for Iron (BMDB0000692)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:34:59 UTC
Update Date2020-06-04 20:47:33 UTC
MCDB ID BMDB0000692
Secondary Accession Numbers
  • BMDB00692
Metabolite Identification
Common NameIron
DescriptionIron, 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 exists as a solid, possibly soluble (in water), and possibly neutral molecule. Iron exists in all living species, ranging from bacteria to humans. Iron is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
FE (II) ionChEBI
Fe(II)ChEBI
Fe2+ChEBI
Fe(2+)ChEBI
Ferrous ionChEBI
Iron ion(2+)ChEBI
Iron(2+)Kegg
Armco ironHMDB
Carbonyl ironHMDB
FEHMDB
Ferrovac eHMDB
HematiteHMDB
InfedHMDB
LimoniteHMDB
LOHAHMDB
MagnetiteHMDB
Malleable ironHMDB
MetopironeHMDB
MetyraponeHMDB
PZH2mHMDB
PZHOHMDB
RemkoHMDB
Suy-b 2HMDB
TaconiteHMDB
VenoferHMDB
Wrought ironHMDB
Iron hydroxide (fe(OH)3)MeSH, HMDB
Iron oxyhydroxideMeSH, HMDB
Ferric hydroxideMeSH, HMDB
Iron hydroxide (III)MeSH, HMDB
Chemical FormulaFe
Average Molecular Weight55.845
Monoisotopic Molecular Weight55.934942133
IUPAC Namelambda2-iron(2+) ion
Traditional Namelambda2-iron(2+) ion
CAS Registry Number15438-31-0
SMILES
[Fe++]
InChI Identifier
InChI=1S/Fe/q+2
InChI KeyCWYNVVGOOAEACU-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.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous transition metal
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.77ChemAxon
pKa (Strongest Acidic)4.58ChemAxon
Physiological Charge2ChemAxon
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd96686832016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd96686832016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd96686832016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75e2016-08-03View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified8.953 uM details
Detected and Quantified8.953 uM details
Detected and Quantified5.372 uM details
Detected and Quantified7.163 uM details
Detected and Quantified8.953 uM details
Detected and Quantified11 uM details
Detected and Quantified8.953 uM details
Detected and Quantified5.372 uM details
Detected and Quantified11 uM details
Detected and Quantified8.953 uM details
Detected and Quantified5.372 uM details
Detected and Quantified5.372 uM details
Detected and Quantified5.551 uM details
Detected and Quantified5.551 uM details
Detected and Quantified8.953 uM details
Detected and Quantified11 uM details
Detected and Quantified8.953 uM details
Detected and Quantified11 uM details
Detected and Quantified3.581 uM details
Detected and Quantified3.581 uM details
Detected and Quantified5.372 uM details
Detected and Quantified5.372 uM details
Detected and Quantified5.372 uM details
Detected and Quantified5.372 uM details
Detected and Quantified5.372 uM details
Detected and Quantified11 uM details
Detected and Quantified7.163 uM details
Detected and Quantified7.163 uM details
Detected and Quantified14 uM
  • Park, Y. W; Juáre...
 details
Detected and Quantified4 +/- 0.2 uM details
Detected and Quantified4 +/- 0.3 uM details
Detected and Quantified4 +/- 0.3 uM details
Detected and Quantified4 +/- 0.5 uM details
Detected and Quantified7.163 - 8.953 uM details
Detected and Quantified8.953 uM details
Detected and Quantified14 - 389 uM
  • Semaghiul Birghil...
 details
Detected and Quantified5.372 - 13 uM
  • Š. ZAMBERLIN et a...
 details
Detected and Quantified1.0314 - 14 uM
  • Sola-Larrañaga C....
 details
Detected and Quantified39 +/- 1.791 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified23 +/- 1.791 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified41 +/- 1.791 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified33 +/- 1.433 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified45 +/- 89 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified15 +/- 1.433 uM
  • Patricia Cava-Mon...
 details
HMDB IDHMDB0015531
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030855
KNApSAcK IDNot Available
Chemspider ID25394
KEGG Compound IDC14818
BioCyc IDFE%2b2
BiGG ID33552
Wikipedia LinkIron
METLIN IDNot Available
PubChem Compound27284
PDB IDFE2
ChEBI ID29033
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Gaucheron F: Milk and dairy products: a unique micronutrient combination. J Am Coll Nutr. 2011 Oct;30(5 Suppl 1):400S-9S. [PubMed:22081685 ]
  2. Semaghiul Birghila, Simona Dobrinas, Gabriela Stanciu and Alina Soceanu (2008). Semaghiul Birghila, Simona Dobrinas, Gabriela Stanciu and Alina Soceanu. Determination of major and minor elements in milk through ICP-AES. Environmental Engineering and Management Journal. November/December 2008, Vol.7, No.6, 805-808. Environmental Engineering and Management Journal.
  3. Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.
  4. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
  5. Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia (2005). Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123. Analytica Chimica Acta.
  6. Šimun Zamberlin, Neven Antunac, Jasmina Havranek, Dubravka Samaržija (2012). Š. ZAMBERLIN et al.: Mineral elements in milk and dairy products, Mljekarstvo 62 (2), 111-125. Mljekarstvo.
  7. Cristina Sola-Larrañaga, Iñigo Navarro-Blasco (2009). Sola-Larrañaga C., Navarro-Blasco I. 2009. Chemometric analysis of minerals and trace elements in raw cow milk from the community of Navarra, Spain. Volume 112, Issue 1, Pages 189-196. Food Chemistry.
  8. USDA Food Composition Databases [Link]
  9. Fooddata+, The Technical University of Denmark (DTU) [Link]