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Showing metabocard for Iron(III) oxide (Fe2O3) (HMDB0303407)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:40:20 UTC
Update Date2021-09-24 01:40:20 UTC
HMDB IDHMDB0303407
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron(III) oxide (Fe2O3)
Descriptiondiiron(3+) ion trioxidandiide belongs to the class of inorganic compounds known as miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes. Based on a literature review very few articles have been published on diiron(3+) ion trioxidandiide.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303407 (Iron(III) oxide (Fe2O3))


  Mrv0541 02241216372D          

  5  0  0  0  0  0            999 V2000
  -98.4898  -56.7695    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  -98.4898   18.9475    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  -30.2797   56.7695    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   30.2797   18.9475    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   98.4898   56.7695    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
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3D MOL for HMDB0303407 (Iron(III) oxide (Fe2O3))

HMDB0303407
     RDKit          3D
Iron(III) oxide (Fe2O3)
  5  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
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
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3D SDF for HMDB0303407 (Iron(III) oxide (Fe2O3))


  Mrv0541 02241216372D          

  5  0  0  0  0  0            999 V2000
  -98.4898  -56.7695    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  -98.4898   18.9475    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  -30.2797   56.7695    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   30.2797   18.9475    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
   98.4898   56.7695    0.0000 O   0  6  0  0  0  0  0  0  0  0  0  0
M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
> <DATABASE_ID>
HMDB0303407

> <DATABASE_NAME>
hmdb

> <SMILES>
[O--].[O--].[O--].[Fe+3].[Fe+3]

> <INCHI_IDENTIFIER>
InChI=1S/2Fe.3O/q2*+3;3*-2

> <INCHI_KEY>
LIKBJVNGSGBSGK-UHFFFAOYSA-N

> <FORMULA>
Fe2O3

> <MOLECULAR_WEIGHT>
159.688

> <EXACT_MASS>
159.854628132

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
diiron(3+) ion trioxidandiide

> <JCHEM_LOGP>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7999999999999998

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
diiron(3+) ion trioxidandiide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303407 (Iron(III) oxide (Fe2O3))

HMDB0303407
     RDKit          3D
Iron(III) oxide (Fe2O3)
  5  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
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0 15  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  5   1   3   2   3   3  -2   4  -2   5  -2
M  END
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PDB for HMDB0303407 (Iron(III) oxide (Fe2O3))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Fe   UNK     0    -183.848-105.970   0.000  0.00  0.00          Fe+3
HETATM    2 Fe   UNK     0    -183.848  35.369   0.000  0.00  0.00          Fe+3
HETATM    3  O   UNK     0     -56.522 105.970   0.000  0.00  0.00           O-2
HETATM    4  O   UNK     0      56.522  35.369   0.000  0.00  0.00           O-2
HETATM    5  O   UNK     0     183.848 105.970   0.000  0.00  0.00           O-2
MASTER        0    0    0    0    0    0    0    0    5    0    0    0
END
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3D PDB for HMDB0303407 (Iron(III) oxide (Fe2O3))

COMPND    HMDB0303407
HETATM    1 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE3+
HETATM    2 FE2  UNL     1       0.000   0.000   0.000  1.00  0.00          FE3+
HETATM    3  O1  UNL     1       0.000   0.000   0.000  1.00  0.00           O2-
HETATM    4  O2  UNL     1       0.000   0.000   0.000  1.00  0.00           O2-
HETATM    5  O3  UNL     1       0.000   0.000   0.000  1.00  0.00           O2-
END
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SMILES for HMDB0303407 (Iron(III) oxide (Fe2O3))

[O--].[O--].[O--].[Fe+3].[Fe+3]
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INCHI for HMDB0303407 (Iron(III) oxide (Fe2O3))

InChI=1S/2Fe.3O/q2*+3;3*-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ColcotharMeSH
Ferric oxide redMeSH
MaghemiteMeSH
Red iron oxideMeSH
Ferric oxide hydrateMeSH
Ferric oxide monohydrateMeSH
gamma-Ferric oxideMeSH
Ferric oxideMeSH
LepidocrociteMeSH
HematiteMeSH
Iron oxideMeSH
Chemical FormulaFe2O3
Average Molecular Weight159.688
Monoisotopic Molecular Weight159.854628132
IUPAC Namediiron(3+) ion trioxidandiide
Traditional Namediiron(3+) ion trioxidandiide
CAS Registry NumberNot Available
SMILES
[O--].[O--].[O--].[Fe+3].[Fe+3]
InChI Identifier
InChI=1S/2Fe.3O/q2*+3;3*-2
InChI KeyLIKBJVNGSGBSGK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassNot Available
Direct ParentMiscellaneous mixed metal/non-metals
Alternative Parents
Substituents
  • Inorganic salt
  • Miscellaneous mixed metal/non-metal
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.77ChemAxon
pKa (Strongest Acidic)15.7ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+161.76332859911
AllCCS[M+H-H2O]+157.68332859911
AllCCS[M+Na]+166.67432859911
AllCCS[M+NH4]+165.57332859911
AllCCS[M-H]-383.93132859911
AllCCS[M+Na-2H]-395.92832859911
AllCCS[M+HCOO]-408.95732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1004.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid416.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid158.4 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid327.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid147.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid317.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid396.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)538.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid686.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid155.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid819.6 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.9 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid365.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate678.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA344.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water282.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) oxide (Fe2O3) 10V, Positive-QTOFsplash10-03di-0900000000-8099367b97e5374285f52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) oxide (Fe2O3) 20V, Positive-QTOFsplash10-03di-0900000000-8099367b97e5374285f52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) oxide (Fe2O3) 40V, Positive-QTOFsplash10-03di-0900000000-8099367b97e5374285f52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) oxide (Fe2O3) 10V, Negative-QTOFsplash10-0a4i-0900000000-8eb883df06a5b6831ead2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) oxide (Fe2O3) 20V, Negative-QTOFsplash10-0a4i-0900000000-8eb883df06a5b6831ead2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(III) oxide (Fe2O3) 40V, Negative-QTOFsplash10-0a4i-0900000000-8eb883df06a5b6831ead2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013265
KNApSAcK IDNot Available
Chemspider ID14147
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available