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Showing metabocard for Iron(II) sulfate (FeSO4) (HMDB0303497)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 02:20:37 UTC
Update Date2021-09-24 02:20:37 UTC
HMDB IDHMDB0303497
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron(II) sulfate (FeSO4)
DescriptionIron(II) sulfate (Br.E. iron(II) sulphate) or ferrous sulfate is the chemical compound with the formula FeSO4. Known since ancient times as copperas and as green vitriol, the blue-green heptahydrate is the most common form of this material. All iron sulfates dissolve in water to give the same aquo complex [Fe(H2O)6]2+, which has octahedral molecular geometry and paramagnetic. Together with other iron compounds, ferrous sulfate is used to fortify foods and to treat iron-deficiency anemia.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303497 (Iron(II) sulfate (FeSO4))


  Mrv0541 02241219162D          

  6  4  0  0  0  0            999 V2000
   -0.3808   -0.9516    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0154    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
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3D MOL for HMDB0303497 (Iron(II) sulfate (FeSO4))

HMDB0303497
     RDKit          3D
Iron(II) sulfate (FeSO4)
  6  4  0  0  0  0  0  0  0  0999 V2000
   -0.0061   -0.9835   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.0461    0.0093 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1480   -0.8147    1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.8152    0.0071 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2717    1.0292   -0.1355 O   0  0  0  0  0  1  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
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  CHG  3   4  -1   5  -1   6   2
M  END
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3D SDF for HMDB0303497 (Iron(II) sulfate (FeSO4))


  Mrv0541 02241219162D          

  6  4  0  0  0  0            999 V2000
   -0.3808   -0.9516    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3170    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0154    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
M  CHG  3   1   2   2  -1   4  -1
M  END
> <DATABASE_ID>
HMDB0303497

> <DATABASE_NAME>
hmdb

> <SMILES>
[Fe++].[O-]S([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2

> <INCHI_KEY>
BAUYGSIQEAFULO-UHFFFAOYSA-L

> <FORMULA>
FeO4S

> <MOLECULAR_WEIGHT>
151.908

> <EXACT_MASS>
151.886671311

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.805291890677037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion sulfate

> <JCHEM_LOGP>
-0.8415520233333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8964254257138706

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.034349054191991

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
11.5274

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion sulfate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303497 (Iron(II) sulfate (FeSO4))

HMDB0303497
     RDKit          3D
Iron(II) sulfate (FeSO4)
  6  4  0  0  0  0  0  0  0  0999 V2000
   -0.0061   -0.9835   -1.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.0461    0.0093 S   0  0  0  0  0  6  0  0  0  0  0  0
   -0.1480   -0.8147    1.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4328    0.8152    0.0071 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.2717    1.0292   -0.1355 O   0  0  0  0  0  1  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
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
M  CHG  3   4  -1   5  -1   6   2
M  END
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PDB for HMDB0303497 (Iron(II) sulfate (FeSO4))

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      -0.711  -1.776   0.000  0.00  0.00          Fe+2
HETATM    2  O   UNK     0       0.000  -0.592   0.000  0.00  0.00           O-1
HETATM    3  S   UNK     0       0.000   0.592   0.000  0.00  0.00           S+0
HETATM    4  O   UNK     0       0.000   1.776   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.895   0.592   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.895   0.592   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
MASTER        0    0    0    0    0    0    0    0    6    0    8    0
END
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3D PDB for HMDB0303497 (Iron(II) sulfate (FeSO4))

COMPND    HMDB0303497
HETATM    1  O1  UNL     1      -0.006  -0.983  -1.154  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.007  -0.046   0.009  1.00  0.00           S  
HETATM    3  O2  UNL     1      -0.148  -0.815   1.273  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.433   0.815   0.007  1.00  0.00           O1-
HETATM    5  O4  UNL     1      -1.272   1.029  -0.136  1.00  0.00           O1-
HETATM    6 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE2+
CONECT    1    2    2
CONECT    2    3    3    4    5
END
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SMILES for HMDB0303497 (Iron(II) sulfate (FeSO4))

[Fe++].[O-]S([O-])(=O)=O
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INCHI for HMDB0303497 (Iron(II) sulfate (FeSO4))

InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Fe(II)so4ChEBI
Ferrous sulfateChEBI
Ferrous sulfate (anh.)ChEBI
Ferrous sulfate (anhydrous)ChEBI
Ferrous sulfate anhydrousChEBI
FeSO4ChEBI
Iron sulfate (1:1)ChEBI
Iron(2+) sulfate (anh.)ChEBI
Iron(II) sulfateChEBI
Iron(II) sulfate (1:1)ChEBI
Ferrous sulfuric acidGenerator
Ferrous sulphateGenerator
Ferrous sulphuric acidGenerator
Ferrous sulfuric acid (anh.)Generator
Ferrous sulphate (anh.)Generator
Ferrous sulphuric acid (anh.)Generator
Ferrous sulfuric acid (anhydrous)Generator
Ferrous sulphate (anhydrous)Generator
Ferrous sulphuric acid (anhydrous)Generator
Ferrous sulfuric acid anhydrousGenerator
Ferrous sulphate anhydrousGenerator
Ferrous sulphuric acid anhydrousGenerator
Iron sulfuric acid (1:1)Generator
Iron sulphate (1:1)Generator
Iron sulphuric acid (1:1)Generator
Iron(2+) sulfuric acid (anh.)Generator
Iron(2+) sulphate (anh.)Generator
Iron(2+) sulphuric acid (anh.)Generator
Iron(II) sulfuric acidGenerator
Iron(II) sulphateGenerator
Iron(II) sulphuric acidGenerator
Iron(II) sulfuric acid (1:1)Generator
Iron(II) sulphate (1:1)Generator
Iron(II) sulphuric acid (1:1)Generator
Iron(II) sulfuric acid (feso4)Generator
Iron(II) sulphate (feso4)Generator
Iron(II) sulphuric acid (feso4)Generator
Iron(II) sulfate heptahydrateMeSH
Eisensulfat stadaMeSH
Slow-feMeSH
FeratabMeSH
Fero-gradumetMeSH
HemobionMeSH
PlastuferMeSH
Ferro-gradumetMeSH
HaemoprotectMeSH
FerogradumetMeSH
Eisendragees-ratiopharmMeSH
FerrogradMeSH
FerrogammaMeSH
Fer-in-solMeSH
FERROinfantMeSH
KenduralMeSH
ConferonMeSH
CeferroMeSH
Mol-ironMeSH
Ferrous sulfate, heptahydrateMeSH
FeospanMeSH
Vitaferro kapselnMeSH
FerodanMeSH
Apo-ferrous sulfateMeSH
AktiferrinMeSH
HemoferMeSH
BioferMeSH
Fer-gen-solMeSH
HämatopanMeSH
λ²-iron(2+) ion sulfuric acidGenerator
λ²-iron(2+) ion sulphateGenerator
λ²-iron(2+) ion sulphuric acidGenerator
Chemical FormulaFeO4S
Average Molecular Weight151.908
Monoisotopic Molecular Weight151.886671311
IUPAC Nameλ²-iron(2+) ion sulfate
Traditional Nameλ²-iron(2+) ion sulfate
CAS Registry NumberNot Available
SMILES
[Fe++].[O-]S([O-])(=O)=O
InChI Identifier
InChI=1S/Fe.H2O4S/c;1-5(2,3)4/h;(H2,1,2,3,4)/q+2;/p-2
InChI KeyBAUYGSIQEAFULO-UHFFFAOYSA-L
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition metal sulfates. These are inorganic compounds in which the largest oxoanion is sulfate, and in which the heaviest atom not in an oxoanion is a transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassTransition metal oxoanionic compounds
Sub ClassTransition metal sulfates
Direct ParentTransition metal sulfates
Alternative Parents
Substituents
  • Transition metal sulfate
  • Inorganic oxide
  • Inorganic salt
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Organoleptic effect
DispositionNot Available
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-0.84ChemAxon
pKa (Strongest Acidic)-3ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.53 m³·mol⁻¹ChemAxon
Polarizability5.81 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+128.42232859911
AllCCS[M+H-H2O]+124.91132859911
AllCCS[M+Na]+132.63332859911
AllCCS[M+NH4]+131.69132859911
AllCCS[M-H]-74.24232859911
AllCCS[M+Na-2H]-79.10332859911
AllCCS[M+HCOO]-84.42932859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) sulfate (FeSO4) 10V, Positive-QTOFsplash10-0udi-0900000000-1afa4be47f57df0b05ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) sulfate (FeSO4) 20V, Positive-QTOFsplash10-0udi-0900000000-1afa4be47f57df0b05ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) sulfate (FeSO4) 40V, Positive-QTOFsplash10-0udi-0900000000-1afa4be47f57df0b05ba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) sulfate (FeSO4) 10V, Negative-QTOFsplash10-0udi-0900000000-f3e33aafa883ca2992e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) sulfate (FeSO4) 20V, Negative-QTOFsplash10-0udi-0900000000-f3e33aafa883ca2992e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) sulfate (FeSO4) 40V, Negative-QTOFsplash10-0udi-0900000000-f3e33aafa883ca2992e12016-08-03Wishart 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 IDDBSALT000084
Phenol Explorer Compound IDNot Available
FooDB IDFDB014740
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDCPD0-2386
BiGG IDNot Available
Wikipedia LinkIron(II)_sulfate
METLIN IDNot Available
PubChem Compound24393
PDB IDNot Available
ChEBI ID75832
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