Showing metabocard for iron(III) oxide-hydroxide (MMDBc0056039)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:13:59 UTC
Update Date2022-08-12 20:09:33 UTC
Metabolite IDMMDBc0056039
Metabolite Identification
Common Nameiron(III) oxide-hydroxide
Descriptionhydrate iron hydroxide belongs to the class of inorganic compounds known as transition metal hydroxides. These are inorganic compounds in which the largest oxoanion is hydroxide, and in which the heaviest atom not in an oxoanion is a transition metal. Based on a literature review very few articles have been published on hydrate iron hydroxide.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be27111e8>


  Mrv1652306172222132D          

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   3  -1
M  END
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3D MOL for #<Metabolite:0x0000560be27111e8>

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3D SDF for #<Metabolite:0x0000560be27111e8>

  Mrv1652306172222132D          

  3  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.3571    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
MMDBc0056039

> <DATABASE_NAME>
MIME

> <SMILES>
O.[OH-].[Fe]

> <INCHI_IDENTIFIER>
InChI=1S/Fe.2H2O/h;2*1H2/p-1

> <INCHI_KEY>
HDMKAUUMGFGBRJ-UHFFFAOYSA-M

> <FORMULA>
FeH3O2

> <MOLECULAR_WEIGHT>
90.868

> <EXACT_MASS>
90.948789

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrate iron hydroxide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrate iron hydroxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x0000560be27111e8>
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PDB for #<Metabolite:0x0000560be27111e8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+0
HETATM    2  O   UNK     0       4.400   0.000   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O-1
MASTER        0    0    0    0    0    0    0    0    3    0    0    0
END

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3D PDB for #<Metabolite:0x0000560be27111e8>
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SMILES for #<Metabolite:0x0000560be27111e8>
O.[OH-].[Fe]
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INCHI for #<Metabolite:0x0000560be27111e8>
InChI=1S/Fe.2H2O/h;2*1H2/p-1
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Synonyms
ValueSource
Hydric acid iron hydroxideGenerator
Molecular FormulaFeH3O2
Average Mass90.868
Monoisotopic Mass90.948789
IUPAC Namehydrate iron hydroxide
Traditional Namehydrate iron hydroxide
CAS Registry NumberNot Available
SMILES
O.[OH-].[Fe]
InChI Identifier
InChI=1S/Fe.2H2O/h;2*1H2/p-1
InChI KeyHDMKAUUMGFGBRJ-UHFFFAOYSA-M