Record Information
Version1.0
Creation date2010-04-08 22:12:19 UTC
Update date2018-01-23 19:46:15 UTC
Primary IDFDB016251
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIron
DescriptionThe following forms of Fe are used as nutrient supplements: carbonyl iron derived by decompn. of Fe(CO)5; electrolytic iron derived by electrodeposition; reduced iron obtained by a chem. process. Iron is found in many foods, some of which are sugar substitute, wheat bread, sturgeon, and opium poppy.
CAS Number15438-31-0
Structure
Thumb
Synonyms
SynonymSource
26FeChEBI
EisenChEBI
FeChEBI
ferChEBI
FerrumChEBI
HierroChEBI
IronChEBI
Armco ironHMDB
Carbonyl ironHMDB
FEHMDB
FE (II) ionChEBI
Fe(2+)ChEBI
Fe(II)ChEBI
Fe2+ChEBI
Ferrous ionChEBI
Ferrovac eHMDB
Ferrum (L.)db_source
InfedHMDB
Iron atommanual
Iron ion(2+)ChEBI
Iron(2+)ChEBI
LimoniteHMDB
LOHAHMDB
MagnetiteHMDB
Malleable ironHMDB
MetopironeHMDB
MetyraponeHMDB
Pzh2mHMDB
PZHOHMDB
RemkoHMDB
Suy-b 2HMDB
TaconiteHMDB
VenoferHMDB
Wrought ironHMDB
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
Chemical FormulaFe
IUPAC nameiron
InChI IdentifierInChI=1S/Fe
InChI KeyXEEYBQQBJWHFJM-UHFFFAOYSA-N
Isomeric SMILES[Fe]
Average Molecular Weight55.845
Monoisotopic Molecular Weight55.934942133
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.
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
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionFe 100.00%DFC
Melting PointMp 1535°DFC
Boiling PointBp 3000° (2750°)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
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
ChemSpider ID25394
ChEMBL IDNot Available
KEGG Compound IDC14818
Pubchem Compound ID27284
Pubchem Substance IDNot Available
ChEBI ID18248
Phenol-Explorer IDNot Available
DrugBank IDDB01592
HMDB IDHMDB00692
CRC / DFC (Dictionary of Food Compounds) IDKPN01-S:KPN01-S
EAFUS ID1815
Dr. Duke IDIRON
BIGG ID33552
KNApSAcK IDNot Available
HET IDFE2
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDIron
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
anti akathisic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti anemic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
anti cancer35610 A substance that inhibits or prevents the proliferation of neoplasms.DUKE
anti cheiliticDUKE
anti menorrhagic52217 Any substance introduced into a living organism with therapeutic or diagnostic purpose.DUKE
prooxidantDUKE
Enzymes
NameGene NameUniProt ID
Tyrosine 3-monooxygenaseTHP07101
Phenylalanine-4-hydroxylasePAHP00439
Prolyl 4-hydroxylase subunit alpha-2P4HA2O15460
Prolyl 4-hydroxylase subunit alpha-1P4HA1P13674
Prolyl 4-hydroxylase subunit alpha-3P4HA3Q7Z4N8
Tryptophan 5-hydroxylase 1TPH1P17752
Tryptophan 5-hydroxylase 2TPH2Q8IWU9
Aconitate hydratase, mitochondrialACO2Q99798
Ribonucleoside-diphosphate reductase large subunitRRM1P23921
3-hydroxyanthranilate 3,4-dioxygenaseHAAOP46952
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 1NDUFB1O75438
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 12NDUFA12Q9UI09
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 1NDUFA1O15239
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4-like 2NDUFA4L2Q9NRX3
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 3NDUFA3O95167
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 8NDUFA8P51970
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 4NDUFA4O00483
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11NDUFA11Q86Y39
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 6NDUFA6P56556
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 4NDUFB4O95168
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 7NDUFA7O95182
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 2NDUFA2O43678
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 5, mitochondrialNDUFB5O43674
NADH dehydrogenase [ubiquinone] 1 subunit C2NDUFC2O95298
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 3NDUFB3O43676
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 7NDUFB7P17568
Acyl carrier protein, mitochondrialNDUFAB1O14561
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 5NDUFA5Q16718
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 9NDUFB9Q9Y6M9
NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 13NDUFA13Q9P0J0
Cytochrome b-c1 complex subunit Rieske, mitochondrialUQCRFS1P47985
NADH dehydrogenase [ubiquinone] 1 beta subcomplex subunit 11, mitochondrialNDUFB11Q9NX14
NADH dehydrogenase (Ubiquinone) 1 beta subcomplex, 2, 8kDaNDUFB2A4D1T5
2-oxoglutarate and iron-dependent oxygenase domain-containing protein 1OGFOD1Q8N543
2-oxoglutarate and iron-dependent oxygenase domain-containing protein 2OGFOD2Q6N063
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot 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).