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Showing NP-Card for Iron(II) citrate (NP0336560)

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Record Information
Version2.0
Created at2024-09-11 06:51:41 UTC
Updated at2024-09-11 06:51:42 UTC
NP-MRD IDNP0336560
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron(II) citrate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336560 (Iron(II) citrate)


  Mrv0541 02241214252D          

 29 24  0  0  0  0            999 V2000
    2.4778   -1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -0.2610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8691    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3480   -2.1739    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4346    2.2605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1304   -2.6085    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -2.8259   -2.1739    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -2.3912   -1.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9999    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    2.6085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5210    2.5211    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  8   3  -1  12  -1  13   2  14  -1  15   2  16   2  19  -1  28  -1
M  CHG  1  29  -1
M  END
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3D MOL for NP0336560 (Iron(II) citrate)

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3D SDF for NP0336560 (Iron(II) citrate)

  Mrv0541 02241214252D          

 29 24  0  0  0  0            999 V2000
    2.4778   -1.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -0.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -0.2610    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8691    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    0.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    1.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    1.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    0.6091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8256    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    1.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    2.3471    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.3480   -2.1739    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
    3.4346    2.2605    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.1304   -2.6085    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -2.8259   -2.1739    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -2.3912   -1.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    0.0004    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.9999    0.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2171    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256    1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    0.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    2.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393    2.6085    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5210    2.5211    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  8   3  -1  12  -1  13   2  14  -1  15   2  16   2  19  -1  28  -1
M  CHG  1  29  -1
M  END
> <DATABASE_ID>
NP0336560

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[Fe++].[Fe++].[Fe++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C6H8O7.3Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

> <INCHI_KEY>
PFKAKHILNWLJRT-UHFFFAOYSA-H

> <FORMULA>
C12H10Fe3O14

> <MOLECULAR_WEIGHT>
545.734

> <EXACT_MASS>
545.811881427

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.259492705706002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(λ²-iron(2+) ion) bis(2-hydroxypropane-1,2,3-tricarboxylate)

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-1.3226874519999998

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
4.674836176324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0479515131680714

> <JCHEM_PKA_STRONGEST_BASIC>
-4.185693450231931

> <JCHEM_POLAR_SURFACE_AREA>
140.62

> <JCHEM_REFRACTIVITY>
68.13520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(λ²-iron(2+) ion) dicitrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336560 (Iron(II) citrate)
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PDB for NP0336560 (Iron(II) citrate)
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  O   UNK     0       4.625  -2.435   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.789  -0.974   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.250  -0.487   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       3.489   0.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.489   1.622   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.950   1.785   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.086   2.758   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.547   2.109   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.028   1.137   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.541   3.570   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.164   3.083   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.977   4.381   0.000  0.00  0.00           O-1
HETATM   13 Fe   UNK     0       6.250  -4.058   0.000  0.00  0.00          Fe+2
HETATM   14  O   UNK     0       6.411   4.220   0.000  0.00  0.00           O-1
HETATM   15 Fe   UNK     0      -0.243  -4.869   0.000  0.00  0.00          Fe+2
HETATM   16 Fe   UNK     0      -5.275  -4.058   0.000  0.00  0.00          Fe+2
HETATM   17  O   UNK     0      -4.464  -1.947   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.300  -0.487   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.839   0.001   0.000  0.00  0.00           O-1
HETATM   20  C   UNK     0      -5.600   0.487   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.600   2.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.139   2.272   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.002   3.245   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.541   2.597   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -7.223   1.622   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.547   4.058   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -6.086   3.570   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.113   4.869   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      -2.839   4.706   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    9   11                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7                                                            
CONECT    9    5                                                            
CONECT   10   11                                                            
CONECT   11    5   10   12                                                  
CONECT   12   11                                                            
CONECT   14    7                                                            
CONECT   17   18                                                            
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   25   27                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   27                                                            
CONECT   27   21   26   28                                                  
CONECT   28   27                                                            
CONECT   29   23                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   48    0
END

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3D PDB for NP0336560 (Iron(II) citrate)
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SMILES for NP0336560 (Iron(II) citrate)
[Fe++].[Fe++].[Fe++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
Download
INCHI for NP0336560 (Iron(II) citrate)
InChI=1S/2C6H8O7.3Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
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View in JSmol
Synonyms
ValueSource
Iron(II) citric acidGenerator
Ferrous citrateMeSH
Monoferrous acid citrateMeSH
Fe(II) citrateMeSH
Chemical FormulaC12H10Fe3O14
Average Mass545.7340 Da
Monoisotopic Mass545.81188 Da
IUPAC Nametris(λ²-iron(2+) ion) bis(2-hydroxypropane-1,2,3-tricarboxylate)
Traditional Nametris(λ²-iron(2+) ion) dicitrate
CAS Registry NumberNot Available
SMILES
[Fe++].[Fe++].[Fe++].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/2C6H8O7.3Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChI KeyPFKAKHILNWLJRT-UHFFFAOYSA-H
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 organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassTricarboxylic acids and derivatives  
Direct ParentTricarboxylic acids and derivatives  
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
    • 

  • Tertiary alcohol
    • 

  • Carboxylic acid salt
    • 

  • Organic transition metal salt
    • 

  • Carboxylic acid
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
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
logP0.08ALOGPS
logP-1.3ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.62 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity68.14 m³·mol⁻¹ChemAxon
Polarizability14.26 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013287  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron(II) citrate  
METLIN IDNot Available
PubChem Compound10007596  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available