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Showing metabocard for Iron(II) carbonate (FeCO3) (HMDB0303406)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 01:39:53 UTC
Update Date2021-09-24 01:39:53 UTC
HMDB IDHMDB0303406
Secondary Accession NumbersNone
Metabolite Identification
Common NameIron(II) carbonate (FeCO3)
DescriptionNutrient supplement
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303406 (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
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3D MOL for HMDB0303406 (Iron(II) carbonate (FeCO3))

HMDB0303406
     RDKit          3D
Iron(II) carbonate (FeCO3)
  5  3  0  0  0  0  0  0  0  0999 V2000
   -0.1698    1.2624   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.0278   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -0.7802    0.0137 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2829   -0.5100   -0.0018 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
M  CHG  3   3  -1   4  -1   5   2
M  END
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3D SDF for HMDB0303406 (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>
HMDB0303406

> <DATABASE_NAME>
hmdb

> <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

$$$$
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3D-SDF for HMDB0303406 (Iron(II) carbonate (FeCO3))

HMDB0303406
     RDKit          3D
Iron(II) carbonate (FeCO3)
  5  3  0  0  0  0  0  0  0  0999 V2000
   -0.1698    1.2624   -0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0054    0.0278   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186   -0.7802    0.0137 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.2829   -0.5100   -0.0018 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0 15  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
M  CHG  3   3  -1   4  -1   5   2
M  END
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PDB for HMDB0303406 (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
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3D PDB for HMDB0303406 (Iron(II) carbonate (FeCO3))

COMPND    HMDB0303406
HETATM    1  O1  UNL     1      -0.170   1.262  -0.012  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.005   0.028  -0.000  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.119  -0.780   0.014  1.00  0.00           O1-
HETATM    4  O3  UNL     1       1.283  -0.510  -0.002  1.00  0.00           O1-
HETATM    5 FE1  UNL     1       0.000   0.000   0.000  1.00  0.00          FE2+
CONECT    1    2    2
CONECT    2    3    4
END
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SMILES for HMDB0303406 (Iron(II) carbonate (FeCO3))

[Fe++].[O-]C([O-])=O
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INCHI for HMDB0303406 (Iron(II) carbonate (FeCO3))

InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2
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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 Molecular Weight115.854
Monoisotopic Molecular Weight115.919685999
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
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
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+117.17232859911
AllCCS[M+H-H2O]+113.54732859911
AllCCS[M+Na]+121.52832859911
AllCCS[M+NH4]+120.55232859911
AllCCS[M-H]-148.29832859911
AllCCS[M+Na-2H]-155.13332859911
AllCCS[M+HCOO]-162.60432859911

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Iron(II) carbonate (FeCO3) GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-8900000000-7026d1569e199bfe73992017-08-28Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) carbonate (FeCO3) 10V, Positive-QTOFsplash10-014i-0900000000-481ee1f81843ac6922fb2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) carbonate (FeCO3) 20V, Positive-QTOFsplash10-014i-1900000000-c5a155c3f743e1ce96f42019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Iron(II) carbonate (FeCO3) 40V, Positive-QTOFsplash10-014i-2900000000-0cd626a658e40adce9bd2019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB13698
Phenol Explorer Compound IDNot Available
FooDB 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available