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Showing NP-Card for Iron(III) diphosphate (Fe4(P2O7)3) (NP0337837)

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Record Information
Version2.0
Created at2024-09-11 12:40:46 UTC
Updated at2024-09-11 12:40:46 UTC
NP-MRD IDNP0337837
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron(III) diphosphate (Fe4(P2O7)3)
Description Iron(III) diphosphate (Fe4(P2O7)3) was first documented in 2016 (PMID: 26928401).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337837 (Iron(III) diphosphate (Fe4(P2O7)3))


  Mrv0541 02241218492D          

 31 24  0  0  0  0            999 V2000
   -2.5183   -1.7801    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2156    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -1.3025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8682   -2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -1.3458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6932   -2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.0432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.0432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.8682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6511    0.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    0.0432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.7814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4761   -0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.0432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.9525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6945    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.8657    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5195    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4748   -0.6077    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.5183    0.3038    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  8   1   3   2   3   4  -1   6  -1   9  -1  11  -1  13  -1  15  -1
M  CHG  8  18  -1  20  -1  22  -1  24  -1  27  -1  29  -1  30   3  31   3
M  END
Download

3D MOL for NP0337837 (Iron(III) diphosphate (Fe4(P2O7)3))

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3D SDF for NP0337837 (Iron(III) diphosphate (Fe4(P2O7)3))

  Mrv0541 02241218492D          

 31 24  0  0  0  0            999 V2000
   -2.5183   -1.7801    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.5183   -1.2156    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8248   -2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0436   -2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -1.3025    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8682   -2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6932   -1.3458    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6932   -2.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.0432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.0432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    0.8682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6511    0.0432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761    0.0432    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    0.7814    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4761   -0.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    0.0432    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734    2.9525    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6945    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.1275    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5195    2.8657    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5195    1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    2.1275    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4748   -0.6077    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
   -2.5183    0.3038    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  8   1   3   2   3   4  -1   6  -1   9  -1  11  -1  13  -1  15  -1
M  CHG  8  18  -1  20  -1  22  -1  24  -1  27  -1  29  -1  30   3  31   3
M  END
> <DATABASE_ID>
NP0337837

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12

> <INCHI_KEY>
CADNYOZXMIKYPR-UHFFFAOYSA-B

> <FORMULA>
Fe4O21P6

> <MOLECULAR_WEIGHT>
745.21

> <EXACT_MASS>
745.475544666

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
9.031894456200085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrairon(3+) ion tri(phosphonatooxy)phosphonate

> <JCHEM_LOGP>
-1.4419023016666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.040391741362254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7026764435673858

> <JCHEM_POLAR_SURFACE_AREA>
135.61

> <JCHEM_REFRACTIVITY>
21.038000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrairon(3+) ion tridiphosphate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337837 (Iron(III) diphosphate (Fe4(P2O7)3))
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PDB for NP0337837 (Iron(III) diphosphate (Fe4(P2O7)3))
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      -4.701  -3.323   0.000  0.00  0.00          Fe+3
HETATM    2 Fe   UNK     0      -4.701  -2.269   0.000  0.00  0.00          Fe+3
HETATM    3  O   UNK     0       0.081  -5.511   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.540  -3.971   0.000  0.00  0.00           O-1
HETATM    5  P   UNK     0       0.081  -3.971   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       0.081  -2.431   0.000  0.00  0.00           O-1
HETATM    7  O   UNK     0       1.621  -3.971   0.000  0.00  0.00           O+0
HETATM    8  P   UNK     0       3.161  -3.971   0.000  0.00  0.00           P+0
HETATM    9  O   UNK     0       3.161  -2.512   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       3.161  -5.511   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.701  -3.971   0.000  0.00  0.00           O-1
HETATM   12  O   UNK     0      -0.324  -1.459   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.864   0.081   0.000  0.00  0.00           O-1
HETATM   14  P   UNK     0      -0.324   0.081   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -0.324   1.621   0.000  0.00  0.00           O-1
HETATM   16  O   UNK     0       1.215   0.081   0.000  0.00  0.00           O+0
HETATM   17  P   UNK     0       2.755   0.081   0.000  0.00  0.00           P+0
HETATM   18  O   UNK     0       2.836   1.459   0.000  0.00  0.00           O-1
HETATM   19  O   UNK     0       2.755  -1.459   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.295   0.081   0.000  0.00  0.00           O-1
HETATM   21  O   UNK     0      -0.324   2.431   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.864   3.971   0.000  0.00  0.00           O-1
HETATM   23  P   UNK     0      -0.324   3.971   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      -0.324   5.511   0.000  0.00  0.00           O-1
HETATM   25  O   UNK     0       1.296   3.971   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0       2.836   3.971   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0       2.836   5.349   0.000  0.00  0.00           O-1
HETATM   28  O   UNK     0       2.836   2.431   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       4.377   3.971   0.000  0.00  0.00           O-1
HETATM   30 Fe   UNK     0      -4.620  -1.134   0.000  0.00  0.00          Fe+3
HETATM   31 Fe   UNK     0      -4.701   0.567   0.000  0.00  0.00          Fe+3
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    3    4    6    7                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12   14                                                            
CONECT   13   14                                                            
CONECT   14   12   13   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   20                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   17                                                            
CONECT   21   23                                                            
CONECT   22   23                                                            
CONECT   23   21   22   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   48    0
END

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3D PDB for NP0337837 (Iron(III) diphosphate (Fe4(P2O7)3))
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SMILES for NP0337837 (Iron(III) diphosphate (Fe4(P2O7)3))
[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O
Download
INCHI for NP0337837 (Iron(III) diphosphate (Fe4(P2O7)3))
InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12
Download
View in JSmol
Synonyms
ValueSource
Ferric diphosphateChEBI
Iron pyrophosphateChEBI
Iron(III) diphosphateChEBI
Iron(3+) diphosphateChEBI
Iron(3+) pyrophosphateChEBI
Iron(III) pyrophosphateChEBI
Tetrairon tris(diphosphate)ChEBI
Tetrairon tris(pyrophosphate)ChEBI
Ferric diphosphoric acidGenerator
Iron pyrophosphoric acidGenerator
Iron(III) diphosphoric acidGenerator
Iron(3+) diphosphoric acidGenerator
Iron(3+) pyrophosphoric acidGenerator
Iron(III) pyrophosphoric acidGenerator
Tetrairon tris(diphosphoric acid)Generator
Tetrairon tris(pyrophosphoric acid)Generator
Ferric pyrophosphoric acidGenerator
Iron(III) diphosphoric acid (fe4(P2O7)3)Generator
Sunactive feMeSH
Actiferol feMeSH
Ferric pyrophosphate nonahydrateMeSH
Chemical FormulaFe4O21P6
Average Mass745.2100 Da
Monoisotopic Mass745.47554 Da
IUPAC Nametetrairon(3+) ion tri(phosphonatooxy)phosphonate
Traditional Nametetrairon(3+) ion tridiphosphate
CAS Registry NumberNot Available
SMILES
[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O.[O-]P([O-])(=O)OP([O-])([O-])=O
InChI Identifier
InChI=1S/4Fe.3H4O7P2/c;;;;3*1-8(2,3)7-9(4,5)6/h;;;;3*(H2,1,2,3)(H2,4,5,6)/q4*+3;;;/p-12
InChI KeyCADNYOZXMIKYPR-UHFFFAOYSA-B
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as transition metal pyrophosphates. These are inorganic compounds in which the largest oxoanion is pyrophosphate, 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 pyrophosphates  
Direct ParentTransition metal pyrophosphates  
Alternative Parents
Substituents
  • Transition metal pyrophosphate
    • 

  • Inorganic oxide
    • 

  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.4ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area135.61 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity21.04 m³·mol⁻¹ChemAxon
Polarizability9.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB09147  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014067  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24877  
PDB IDNot Available
ChEBI ID132767  
Good Scents IDNot Available
References
General References
  1. Modepalli N, Shivakumar HN, McCrudden MT, Donnelly RF, Banga A, Murthy SN: Transdermal Delivery of Iron Using Soluble Microneedles: Dermal Kinetics and Safety. J Pharm Sci. 2016 Mar;105(3):1196-200. doi: 10.1016/j.xphs.2015.12.008. [PubMed:26928401  ] 
  2. Hackl L, Cercamondi CI, Zeder C, Wild D, Adelmann H, Zimmermann MB, Moretti D: Cofortification of ferric pyrophosphate and citric acid/trisodium citrate into extruded rice grains doubles iron bioavailability through in situ generation of soluble ferric pyrophosphate citrate complexes. Am J Clin Nutr. 2016 May;103(5):1252-9. doi: 10.3945/ajcn.115.128173. Epub 2016  Apr 6. [PubMed:27053382  ] 
  3. Tian T, Blanco E, Smoukov SK, Velev OD, Velikov KP: Dissolution behaviour of ferric pyrophosphate and its mixtures with soluble pyrophosphates: Potential strategy for increasing iron bioavailability. Food Chem. 2016 Oct 1;208:97-102. doi: 10.1016/j.foodchem.2016.03.078. Epub 2016  Mar 23. [PubMed:27132828  ] 
  4. Dwyer JP: We Give Too Much Intravenous Iron. Semin Dial. 2016 Jul;29(4):309-11. doi: 10.1111/sdi.12509. Epub 2016 May 7. [PubMed:27153768  ] 
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