Fe(III)dicitrate (PAMDB001621)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB001621
Identification
Name: Fe(III)dicitrate
Description:Fe(iii)dicitrate is the complex formed between iron(III) and citrate. It is a substrate for the Pseudomonas aeruginosa transport protein known as FecA. FecA is the outer membrane receptor protein in the Fe3+ dicitrate transport system.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • Fe(III)dicitrate
  • Fe(III)dicitric acid
  • Ferric dicitrate complex
  • Ferric dicitric acid complex
  • Iron (III) dicitrate
  • Iron (III) dicitric acid
  • Iron dicitrate
  • Iron dicitric acid
  • Iron(III)dicitrate
  • Iron(III)dicitric acid
  • {3-[(R)-hydroxy(hydroxy-kappaO)methyl]pentane-1,1,3,5,5-pentolato(3)-kappa2O1,O5}{3-[(S)-hydroxy(hydroxy-kappaO)methyl]pentane-1,1,3,5,5-pentolato(3-)-kappa2O1,O5}iron
Chemical Formula: C12H28FeO14
Average Molecular Weight: 452.187
Monoisotopic Molecular Weight: 452.082847737
InChI Key: BWHIDISYXGEZJU-UHFFFAOYSA-N
InChI:InChI=1S/2C6H14O7.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;/h2*3-5,7-13H,1-2H2;
CAS number: Not Available
IUPAC Name:bis(3-(dihydroxymethyl)pentane-1,1,3,5,5-pentol) iron
Traditional IUPAC Name: bis(3-(dihydroxymethyl)pentane-1,1,3,5,5-pentol) iron
SMILES:[Fe].OC(O)CC(O)(CC(O)O)C(O)O.OC(O)CC(O)(CC(O)O)C(O)O
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.
Kingdom Organic compounds
Super ClassOrganooxygen compounds
Class Carbohydrates and carbohydrate conjugates
Sub ClassSugar alcohols
Direct Parent Sugar alcohols
Alternative Parents
Substituents
  • Sugar alcohol
  • Tertiary alcohol
  • Polyol
  • 1,1-diol
  • Carbonyl hydrate
  • Hydrocarbon derivative
  • Organic transition metal salt
  • Alcohol
  • Aliphatic acyclic compound
Molecular Framework Not Available
External Descriptors Not Available
Physical Properties
State: Not Available
Charge:0
Melting point: Not Available
Experimental Properties:
PropertyValueSource
Predicted Properties
PropertyValueSource
logP-3.2ChemAxon
pKa (Strongest Acidic)11.13ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area141.61 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity38.69 m3·mol-1ChemAxon
Polarizability17.47 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Cytoplasm
Reactions:
Adenosine triphosphate + Water + Fe(III)dicitrate > ADP +2 Citric acid + Fe3+ + Hydrogen ion + Phosphate
Adenosine triphosphate + Fe(III)dicitrate + Water > ADP + Phosphate + Fe(III)dicitrate + Hydrogen ion
Adenosine triphosphate + Fe(III)dicitrate + Water > ADP + Phosphate + Fe(III)dicitrate + Hydrogen ion
Pathways: Not Available
Spectra
Spectra:
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0000900000-2520f3b30a5864d90710View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0000900000-2520f3b30a5864d90710View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0000900000-2520f3b30a5864d90710View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-acb20658066243e1a640View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0000900000-acb20658066243e1a640View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0000900000-acb20658066243e1a640View in MoNA
References
References: Not Available
Synthesis Reference: Not Available
Material Safety Data Sheet (MSDS) Not Available
External Links:
ResourceLink
CHEBI ID4991
HMDB IDNot Available
Pubchem Compound ID440954
Kegg IDC06229
ChemSpider ID389781
Wikipedia IDNot Available
BioCyc IDFERRIC-CITRATE-COMPLEX
EcoCyc IDFERRIC-CITRATE-COMPLEX

Enzymes

Transporters

Protein Details
• Fe(3+) dicitrate transport protein fecA
General function:
Involved in receptor activity
Specific function:
FecA is the outer membrane receptor protein in the Fe(3+) dicitrate transport system
Gene Name:
fecA
Locus Tag:
PA3901
Molecular weight:
85.5 kDa