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Showing metabocard for FR (HMDB0303046)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 22:52:59 UTC
Update Date2021-09-23 22:52:59 UTC
HMDB IDHMDB0303046
Secondary Accession NumbersNone
Metabolite Identification
Common NameFR
DescriptionFr, also known as 87fr or francio, is a member of the class of compounds known as homogeneous alkali metal compounds. Homogeneous alkali metal compounds are inorganic compounds containing only metal atoms,with the largest atom being a alkali metal atom. Fr can be found in broad bean, which makes fr a potential biomarker for the consumption of this food product. FR or fr may refer to: .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0303046 (FR)


  Mrv0541 02241221382D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fr  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D MOL for HMDB0303046 (FR)

HMDB0303046
     RDKit          3D
FR
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fr  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0303046 (FR)


  Mrv0541 02241221382D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fr  0  0  0  0  0 15  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303046

> <DATABASE_NAME>
hmdb

> <SMILES>
[Fr]

> <INCHI_IDENTIFIER>
InChI=1S/Fr

> <INCHI_KEY>
KLMCZVJOEAUDNE-UHFFFAOYSA-N

> <FORMULA>
Fr

> <MOLECULAR_WEIGHT>
223.0

> <EXACT_MASS>
223.0

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
francium

> <JCHEM_LOGP>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
francium

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0303046 (FR)

HMDB0303046
     RDKit          3D
FR
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Fr  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0303046 (FR)

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 Fr   UNK     0       0.000   0.000   0.000  0.00  0.00          Fr+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0303046 (FR)

COMPND    HMDB0303046
HETATM    1 FR1  UNL     1       0.000   0.000   0.000  1.00  0.00          FR  
END
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SMILES for HMDB0303046 (FR)

[Fr]
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INCHI for HMDB0303046 (FR)

InChI=1S/Fr
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View in JSmolView Stereo Labels
Synonyms
ValueSource
87FRChEBI
FrChEBI
FrancioChEBI
FranciumChEBI
FranziumChEBI
Chemical FormulaFr
Average Molecular Weight223.0
Monoisotopic Molecular Weight223.0
IUPAC Namefrancium
Traditional Namefrancium
CAS Registry NumberNot Available
SMILES
[Fr]
InChI Identifier
InChI=1S/Fr
InChI KeyKLMCZVJOEAUDNE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous alkali metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a alkali metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous alkali metal compounds
Sub ClassNot Available
Direct ParentHomogeneous alkali metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous alkali metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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
logP0ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+144.58832859911
AllCCS[M+H-H2O]+141.43232859911
AllCCS[M+Na]+148.37332859911
AllCCS[M+NH4]+147.52632859911
AllCCS[M-H]-274.52232859911
AllCCS[M+Na-2H]-286.53332859911
AllCCS[M+HCOO]-299.60232859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FR 10V, Positive-QTOFsplash10-004i-0090000000-705abfe97e05fcaa26b02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FR 20V, Positive-QTOFsplash10-004i-0090000000-705abfe97e05fcaa26b02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FR 40V, Positive-QTOFsplash10-004i-0090000000-705abfe97e05fcaa26b02016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FR 10V, Negative-QTOFsplash10-00di-0090000000-2ced1ba393beace125682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FR 20V, Negative-QTOFsplash10-00di-0090000000-2ced1ba393beace125682016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - FR 40V, Negative-QTOFsplash10-00di-0090000000-2ced1ba393beace125682016-08-03Wishart 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 IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB007486
KNApSAcK IDNot Available
Chemspider ID4886484
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID33323
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