Showing metabocard for Fe2+ (MMDBc0000139)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:37:17 UTC
Update Date2022-08-30 23:58:43 UTC
Metabolite IDMMDBc0000139
Metabolite Identification
Common NameFe2+
DescriptionIron is a chemical element with the symbol Fe and atomic number 26. Iron makes up 5% of the Earth's crust and is second in abundance to aluminium among the metals and fourth in abundance among the elements. Physiologically, it. exists as an ion in the body. Iron (as Fe2+, ferrous ion) is a necessary trace element used by all known living organisms. Iron-containing enzymes, usually containing heme prosthetic groups, participate in catalysis of oxidation reactions in biology, and in transport of a number of soluble gases. Iron 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. Inorganic iron involved in redox reactions is also found in the iron-sulfur clusters of many enzymes, such as nitrogenase (involved in the synthesis of ammonia from nitrogen and hydrogen) and hydrogenase. A class of non-heme iron proteins is responsible for a wide range of functions such as ribonucleotide reductase (reduces ribose to deoxyribose; DNA biosynthesis) and purple acid phosphatase (hydrolysis of phosphate esters). When the body is fighting a bacterial infection, the body sequesters iron inside of cells (mostly stored in the storage molecule ferritin) so that it cannot be used by bacteria. Depletion of iron stores may result in iron-deficiency anemia. Iron is used to build up the blood in anemia. Humans experience iron toxicity above 20 milligrams of iron for every kilogram of weight, and 60 milligrams per kilogram is a lethal dose. Over-consumption of iron, often the result of children eating large quantities of ferrous sulfate tablets intended for adult consumption, is the most common toxicological cause of death in children under six. The DRI lists the Tolerable Upper Intake Level (UL) for adults as 45 mg/day. For children under fourteen years old the UL is 40 mg/day. Iron is a metal extracted from iron ore, and is almost never found in the free elemental state.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x000055c79c49a3e0>


  Mrv1652309042000052D          

  1  0  0  0  0  0            999 V2000
   10.7983  -17.1792    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for #<Metabolite:0x000055c79c49a3e0>

HMDB0000692
     RDKit          3D
Fe2+
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D SDF for #<Metabolite:0x000055c79c49a3e0>


  Mrv1652309042000052D          

  1  0  0  0  0  0            999 V2000
   10.7983  -17.1792    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
MMDBc0000139

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe++]

> <INCHI_IDENTIFIER>
InChI=1S/Fe/q+2

> <INCHI_KEY>
CWYNVVGOOAEACU-UHFFFAOYSA-N

> <FORMULA>
Fe

> <MOLECULAR_WEIGHT>
55.845

> <EXACT_MASS>
55.934942133

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lambda2-iron(2+) ion

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
5.46

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.58

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lambda2-iron(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x000055c79c49a3e0>

HMDB0000692
     RDKit          3D
Fe2+
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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PDB for #<Metabolite:0x000055c79c49a3e0>

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1 Fe   UNK     0      20.157 -32.068   0.000  0.00  0.00          Fe+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for #<Metabolite:0x000055c79c49a3e0>

COMPND    HMDB0000692
HETATM    1 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE2+
END
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SMILES for #<Metabolite:0x000055c79c49a3e0>

[Fe++]
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INCHI for #<Metabolite:0x000055c79c49a3e0>

InChI=1S/Fe/q+2
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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
Molecular FormulaFe
Average Mass55.845
Monoisotopic Mass55.934942133
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