Np mrd loader

Showing NP-Card for Iron(II) carbonate (FeCO3) (NP0336923)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 08:26:45 UTC
Updated at2024-09-11 08:26:45 UTC
NP-MRD IDNP0336923
Secondary Accession NumbersNone
Natural Product Identification
Common NameIron(II) carbonate (FeCO3)
Description Iron(II) carbonate (FeCO3) was first documented in 2012 (PMID: 22865064).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336923 (Iron(II) carbonate (FeCO3))


  Mrv0541 02241215402D          

  5  3  0  0  0  0            999 V2000
   -1.0731   -1.4860    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4860    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3299    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2481    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  3   1   2   3  -1   5  -1
M  END
Download

3D MOL for NP0336923 (Iron(II) carbonate (FeCO3))

Download
3D SDF for NP0336923 (Iron(II) carbonate (FeCO3))

  Mrv0541 02241215402D          

  5  3  0  0  0  0            999 V2000
   -1.0731   -1.4860    0.0000 Fe  0  2  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.4860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4860    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3299    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3299    0.2481    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  CHG  3   1   2   3  -1   5  -1
M  END
> <DATABASE_ID>
NP0336923

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2

> <INCHI_KEY>
RAQDACVRFCEPDA-UHFFFAOYSA-L

> <FORMULA>
CFeO3

> <MOLECULAR_WEIGHT>
115.854

> <EXACT_MASS>
115.919685999

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
3.515450277384693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ²-iron(2+) ion carbonate

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
0.25005136566666664

> <ALOGPS_LOGS>
-0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.638414228618222

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.052541895520343

> <JCHEM_POLAR_SURFACE_AREA>
63.19

> <JCHEM_REFRACTIVITY>
31.172400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.51e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
λ²-iron(2+) ion carbonate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336923 (Iron(II) carbonate (FeCO3))
Download
PDB for NP0336923 (Iron(II) carbonate (FeCO3))
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      -2.003  -2.774   0.000  0.00  0.00          Fe+2
HETATM    2  O   UNK     0      -0.616   2.774   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.003   2.774   0.000  0.00  0.00           O-1
HETATM    4  C   UNK     0       0.616   2.003   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.616   0.463   0.000  0.00  0.00           O-1
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    2    3    5                                                  
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    6    0
END

Download
3D PDB for NP0336923 (Iron(II) carbonate (FeCO3))
Download
SMILES for NP0336923 (Iron(II) carbonate (FeCO3))
[Fe++].[O-]C([O-])=O
Download
INCHI for NP0336923 (Iron(II) carbonate (FeCO3))
InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
Download
View in JSmol
Synonyms
ValueSource
Ferrous monocarbonateChEBI
Iron carbonateChEBI
Iron II carbonateChEBI
Iron(II) carbonateChEBI
Iron(2+) carbonateChEBI
SideriteChEBI
Ferrous monocarbonic acidGenerator
Iron carbonic acidGenerator
Iron II carbonic acidGenerator
Iron(II) carbonic acidGenerator
Iron(2+) carbonic acidGenerator
Ferrous carbonic acidGenerator
Iron(II) carbonic acid (feco3)Generator
FeCO3MeSH
Chemical FormulaCFeO3
Average Mass115.8540 Da
Monoisotopic Mass115.91969 Da
IUPAC Nameλ²-iron(2+) ion carbonate
Traditional Nameλ²-iron(2+) ion carbonate
CAS Registry NumberNot Available
SMILES
[Fe++].[O-]C([O-])=O
InChI Identifier
InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
InChI KeyRAQDACVRFCEPDA-UHFFFAOYSA-L
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 organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic carbonic acids and derivatives  
Sub ClassOrganic carbonic acids  
Direct ParentOrganic carbonic acids  
Alternative Parents
Substituents
  • Carbonate salt
    • 

  • Carbonic acid
    • 

  • Organic transition metal salt
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organic salt
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP0.42ALOGPS
logP0.25ChemAxon
logS-0.35ALOGPS
pKa (Strongest Acidic)6.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.17 m³·mol⁻¹ChemAxon
Polarizability3.52 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDB13698  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013261  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSiderite  
METLIN IDNot Available
PubChem Compound11248  
PDB IDNot Available
ChEBI ID86235  
Good Scents IDNot Available
References
General References
  1. Hegler F, Losekann-Behrens T, Hanselmann K, Behrens S, Kappler A: Influence of seasonal and geochemical changes on the geomicrobiology of an iron carbonate mineral water spring. Appl Environ Microbiol. 2012 Oct;78(20):7185-96. doi: 10.1128/AEM.01440-12. Epub  2012 Aug 3. [PubMed:22865064  ] 
  2. Sirdah MM, Yaghi A, Yaghi AR: Iron deficiency anemia among kindergarten children living in the marginalized areas of Gaza Strip, Palestine. Rev Bras Hematol Hemoter. 2014 Mar;36(2):132-8. doi: 10.5581/1516-8484.20140030. [PubMed:24790539  ] 
  3. Zhang F, Zhang R, Feng J, Ci L, Xiong S, Yang J, Qian Y, Li L: One-pot solvothermal synthesis of graphene wrapped rice-like ferrous carbonate nanoparticles as anode materials for high energy lithium-ion batteries. Nanoscale. 2015 Jan 7;7(1):232-9. doi: 10.1039/c4nr05671j. [PubMed:25406864  ] 
  4. Ingham B, Ko M, Laycock N, Kirby NM, Williams DE: First stages of siderite crystallisation during CO2 corrosion of steel evaluated using in situ synchrotron small- and wide-angle X-ray scattering. Faraday Discuss. 2015;180:171-90. doi: 10.1039/c4fd00218k. Epub 2015 Apr 21. [PubMed:25898127  ]