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Showing metabocard for Iron phosphate (FePO4) (HMDB0303426)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:48:41 UTC
Update Date2021-09-24 01:48:42 UTC
HMDB IDHMDB0303426
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron phosphate (FePO4)
Descriptioniron(3+) phosphate, also known as FEPO4 or ferric orthophosphate, belongs to the class of inorganic compounds known as transition metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, and in which the heaviest atom not in an oxoanion is a transition metal. Based on a literature review a significant number of articles have been published on iron(3+) phosphate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303426 (Iron phosphate (FePO4))


  Mrv0541 02241219092D          

  6  4  0  0  0  0            999 V2000
   -0.9488   -2.3521    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.1234    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    1.5266    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    2.3521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7012    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9488    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  4   1   3   4  -1   5  -1   6  -1
M  END
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3D MOL for HMDB0303426 (Iron phosphate (FePO4))

HMDB0303426
     RDKit          3D
Iron phosphate (FePO4)
  6  4  0  0  0  0  0  0  0  0999 V2000
   -0.1454    1.5199   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    0.0329   -0.0134 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5047   -0.4106    1.5244 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6215   -0.4254   -0.2044 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9850   -0.7169   -1.1416 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  1  0
  2  4  1  0
  2  5  1  0
M  CHG  4   3  -1   4  -1   5  -1   6   3
M  END
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3D SDF for HMDB0303426 (Iron phosphate (FePO4))


  Mrv0541 02241219092D          

  6  4  0  0  0  0            999 V2000
   -0.9488   -2.3521    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.1234    0.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    1.5266    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1234    2.3521    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7012    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9488    1.5266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  CHG  4   1   3   4  -1   5  -1   6  -1
M  END
> <DATABASE_ID>
HMDB0303426

> <DATABASE_NAME>
hmdb

> <SMILES>
[Fe+3].[O-]P([O-])([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3

> <INCHI_KEY>
WBJZTOZJJYAKHQ-UHFFFAOYSA-K

> <FORMULA>
FeO4P

> <MOLECULAR_WEIGHT>
150.816

> <EXACT_MASS>
150.888362133

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
4.932836023261143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion phosphate

> <JCHEM_LOGP>
-1.0201038226666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.951626889535468

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7961261340181292

> <JCHEM_POLAR_SURFACE_AREA>
86.25

> <JCHEM_REFRACTIVITY>
11.2868

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0303426 (Iron phosphate (FePO4))

HMDB0303426
     RDKit          3D
Iron phosphate (FePO4)
  6  4  0  0  0  0  0  0  0  0999 V2000
   -0.1454    1.5199   -0.1650 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    0.0329   -0.0134 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.5047   -0.4106    1.5244 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.6215   -0.4254   -0.2044 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.9850   -0.7169   -1.1416 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  1  0
  2  4  1  0
  2  5  1  0
M  CHG  4   3  -1   4  -1   5  -1   6   3
M  END
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PDB for HMDB0303426 (Iron phosphate (FePO4))

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      -1.771  -4.391   0.000  0.00  0.00          Fe+3
HETATM    2  O   UNK     0       0.230   1.311   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0       0.230   2.850   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0       0.230   4.391   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -1.309   2.850   0.000  0.00  0.00           O-1
HETATM    6  O   UNK     0       1.771   2.850   0.000  0.00  0.00           O-1
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 HMDB0303426 (Iron phosphate (FePO4))

COMPND    HMDB0303426
HETATM    1  O1  UNL     1      -0.145   1.520  -0.165  1.00  0.00           O  
HETATM    2  P1  UNL     1       0.014   0.033  -0.013  1.00  0.00           P  
HETATM    3  O2  UNL     1      -0.505  -0.411   1.524  1.00  0.00           O1-
HETATM    4  O3  UNL     1       1.622  -0.425  -0.204  1.00  0.00           O1-
HETATM    5  O4  UNL     1      -0.985  -0.717  -1.142  1.00  0.00           O1-
HETATM    6 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE3+
CONECT    1    2    2
CONECT    2    3    4    5
END
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SMILES for HMDB0303426 (Iron phosphate (FePO4))

[Fe+3].[O-]P([O-])([O-])=O
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INCHI for HMDB0303426 (Iron phosphate (FePO4))

InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
FePO4ChEBI
Ferric orthophosphateChEBI
Ferric phosphateChEBI
Iron orthophosphateChEBI
Iron phosphateChEBI
Iron(III) phosphateChEBI
Ferric orthophosphoric acidGenerator
Ferric phosphoric acidGenerator
Iron orthophosphoric acidGenerator
Iron phosphoric acidGenerator
Iron(III) phosphoric acidGenerator
Iron(3+) phosphoric acidGenerator
Iron phosphoric acid (fepo4)Generator
Chemical FormulaFeO4P
Average Molecular Weight150.816
Monoisotopic Molecular Weight150.888362133
IUPAC Nameiron(3+) ion phosphate
Traditional Nameiron(3+) ion phosphate
CAS Registry NumberNot Available
SMILES
[Fe+3].[O-]P([O-])([O-])=O
InChI Identifier
InChI=1S/Fe.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+3;/p-3
InChI KeyWBJZTOZJJYAKHQ-UHFFFAOYSA-K
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition metal phosphates. These are inorganic compounds in which the largest oxoanion is phosphate, 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 phosphates
Direct ParentTransition metal phosphates
Alternative Parents
Substituents
  • Transition metal phosphate
  • Inorganic oxide
  • Inorganic salt
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-1ChemAxon
pKa (Strongest Acidic)1.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area86.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.29 m³·mol⁻¹ChemAxon
Polarizability4.93 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]+128.22832859911
AllCCS[M+H-H2O]+124.71532859911
AllCCS[M+Na]+132.44432859911
AllCCS[M+NH4]+131.50132859911
AllCCS[M-H]-74.02132859911
AllCCS[M+Na-2H]-78.88232859911
AllCCS[M+HCOO]-84.20732859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron phosphate (FePO4) 10V, Positive-QTOFsplash10-0udi-0900000000-ba7d319a0d1c92bd6fcc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron phosphate (FePO4) 20V, Positive-QTOFsplash10-0udi-0900000000-ba7d319a0d1c92bd6fcc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron phosphate (FePO4) 40V, Positive-QTOFsplash10-0udi-0900000000-ba7d319a0d1c92bd6fcc2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron phosphate (FePO4) 10V, Negative-QTOFsplash10-0002-0900000000-1cede2811e38a0e510332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron phosphate (FePO4) 20V, Negative-QTOFsplash10-0002-0900000000-1cede2811e38a0e510332016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron phosphate (FePO4) 40V, Negative-QTOFsplash10-0002-0900000000-1cede2811e38a0e510332016-08-03Wishart 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 IDFDB013360
KNApSAcK IDNot Available
Chemspider ID23244
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron(III)_phosphate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID131371
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1342941
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available