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Showing NP-Card for Iron citrate (NP0338559)

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Record Information
Version2.0
Created at2024-09-11 16:02:56 UTC
Updated at2024-09-11 16:02:56 UTC
NP-MRD IDNP0338559
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron citrate
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338559 (Iron citrate)


  Mrv0541 02241221302D          

 18 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.0036    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.9868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4325    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.5527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1470    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.5743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -2.6368    0.0000 O   0  0  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  4   1   3   4  -1   9  -1  14  -1
M  END
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3D MOL for NP0338559 (Iron citrate)

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3D SDF for NP0338559 (Iron citrate)

  Mrv0541 02241221302D          

 18 12  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  1  0  0  0  0  0  0  0  0  0  0
    2.0036    0.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -0.9868    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4325    0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345   -0.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5595    0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.5527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1470    1.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8309    0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -0.5743    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5297    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -2.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -2.6368    0.0000 O   0  0  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  CHG  4   1   3   4  -1   9  -1  14  -1
M  END
> <DATABASE_ID>
NP0338559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O.O.O.O.[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H8O7.Fe.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;+3;;;;/p-3

> <INCHI_KEY>
VTIIZUHZMUVVCB-UHFFFAOYSA-K

> <FORMULA>
C6H13FeO11

> <MOLECULAR_WEIGHT>
317.006

> <EXACT_MASS>
316.980728391

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
14.227654719620844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate

> <JCHEM_LOGP>
-1.3226874519999998

> <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>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
iron(3+) ion citrate tetrahydrate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338559 (Iron citrate)
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PDB for NP0338559 (Iron 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 Fe   UNK     0       0.000   0.000   0.000  0.00  0.00          Fe+3
HETATM    2  O   UNK     0       3.740   0.468   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.074  -0.302   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.074  -1.842   0.000  0.00  0.00           O-1
HETATM    5  C   UNK     0       6.407   0.468   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.741  -0.302   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.971  -1.636   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.511   1.032   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.051   1.032   0.000  0.00  0.00           O-1
HETATM   10  O   UNK     0       7.741   2.365   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.075  -1.072   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.408  -0.302   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.884   1.163   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      11.742  -1.072   0.000  0.00  0.00           O-1
HETATM   15  O   UNK     0      15.922   0.000   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       0.000  -4.922   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.180  -4.922   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       8.360  -4.922   0.000  0.00  0.00           O+0
CONECT    2    3                                                            
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   11                                             
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   24    0
END

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3D PDB for NP0338559 (Iron citrate)
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SMILES for NP0338559 (Iron citrate)
O.O.O.O.[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
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INCHI for NP0338559 (Iron citrate)
InChI=1S/C6H8O7.Fe.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;+3;;;;/p-3
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Synonyms
ValueSource
Iron citric acidGenerator
Chemical FormulaC6H13FeO11
Average Mass317.0060 Da
Monoisotopic Mass316.98073 Da
IUPAC Nameiron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate tetrahydrate
Traditional Nameiron(3+) ion citrate tetrahydrate
CAS Registry NumberNot Available
SMILES
O.O.O.O.[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
InChI Identifier
InChI=1S/C6H8O7.Fe.4H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;4*1H2/q;+3;;;;/p-3
InChI KeyVTIIZUHZMUVVCB-UHFFFAOYSA-K
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 FrameworkAliphatic acyclic compounds
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-1.3ChemAxon
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 Count5ChemAxon
Refractivity68.14 m³·mol⁻¹ChemAxon
Polarizability14.23 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009627  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIron citrate  
METLIN IDNot Available
PubChem Compound5284396  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available