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Showing metabocard for Lanthanum (HMDB0013711)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2012-05-18 14:04:03 UTC
Update Date2020-02-26 21:39:04 UTC
HMDB IDHMDB0013711
Secondary Accession Numbers
  • HMDB13711
Metabolite Identification
Common NameLanthanum
DescriptionLanthanum is a chemical element with the symbol La and atomic number 57. Lanthanum is a silvery white metallic element that belongs to group 3 of the periodic table and is the first element of the lanthanide series. It is found in some rare-earth minerals, usually in combination with cerium and other rare earth elements. Lanthanum is a malleable, ductile, and soft metal that oxidizes rapidly when exposed to air. It is produced from the minerals monazite and bastnasite using a complex multistage extraction process. Lanthanum compounds have numerous applications as catalysts, additives in glass, carbon lighting for studio lighting and projection, ignition elements in lighters and torches, electron cathodes, scintillators, and others. Lanthanum carbonate (La2(CO3)3) was approved as a medication against renal failure. Lanthanum is a soft, malleable, silvery white metal which has hexagonal crystal structure at room temperature. At 310 °C, lanthanum changes to a face-centered cubic structure, and at 865 °C into a body-centered cubic structure. Lanthanum easily is oxidized (a centimeter-sized sample will completely oxidize within a year) and is therefore used as in elemental form only for research purposes. For example, single La atoms have been isolated by implanting them into fullerene molecules. If carbon nanotubes are filled with those lanthanum-encapsulated fullerenes and annealed, metallic nanochains of lanthanum are produced inside carbon nanotubes. Lanthanum is most commonly obtained from monazite and bastnasite. The mineral mixtures are crushed and ground. Monazite, because of its magnetic properties, can be separated by repeated electromagnetic separation. After separation, it is treated with hot concentrated sulfuric acid to produce water-soluble sulfates of rare earths. The acidic filtrates are partially neutralized with sodium hydroxide to pH 3-4. Thorium precipitates out of solution as hydroxide and is removed. After that, the solution is treated with ammonium oxalate to convert rare earths to their insoluble oxalates. The oxalates are converted to oxides by annealing. The oxides are dissolved in nitric acid that excludes one of the main components, cerium, whose oxide is insoluble in HNO3. Lanthanum is separated as a double salt with ammonium nitrate by crystallization. This salt is relatively less soluble than other rare earth double salts and therefore stays in the residue. While lanthanum has pharmacological effects on several receptors and ion channels, its specificity for the GABA receptor is unique among divalent cations. Lanthanum acts at the same modulatory site on the GABA receptor as zinc- a known negative allosteric modulator. The Lanthanum cation La3+ is a positive allosteric modulator at native and recombinant GABA receptors, increasing open channel time and decreasing desensitization in a subunit configuration dependent manner.
Structure
Data?1582753144
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0013711 (Lanthanum)


  Mrv1652306061823072D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
M  END
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3D MOL for HMDB0013711 (Lanthanum)

HMDB0013711
     RDKit          3D
Lanthanum
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 La  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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3D SDF for HMDB0013711 (Lanthanum)


  Mrv1652306061823072D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 La  0  0  0  0  0  0  0  0  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013711

> <DATABASE_NAME>
hmdb

> <SMILES>
[La]

> <INCHI_IDENTIFIER>
InChI=1S/La

> <INCHI_KEY>
FZLIPJUXYLNCLC-UHFFFAOYSA-N

> <FORMULA>
La

> <MOLECULAR_WEIGHT>
138.9055

> <EXACT_MASS>
138.90634816

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lanthanum

> <JCHEM_LOGP>
0.0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
0.0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lanthanum

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0013711 (Lanthanum)

HMDB0013711
     RDKit          3D
Lanthanum
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 La  0  0  0  0  0 15  0  0  0  0  0  0
M  END
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PDB for HMDB0013711 (Lanthanum)

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1 La   UNK     0       0.000   0.000   0.000  0.00  0.00          La+0
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0013711 (Lanthanum)

COMPND    HMDB0013711
HETATM    1 LA1  UNL     1       0.000   0.000   0.000  1.00  0.00          LA  
END
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SMILES for HMDB0013711 (Lanthanum)

[La]
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INCHI for HMDB0013711 (Lanthanum)

InChI=1S/La
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View in JSmolView Stereo Labels
Synonyms
ValueSource
57LaChEBI
LaChEBI
LantanoChEBI
LanthanChEBI
LanthaneChEBI
LanthanumChEBI
Chemical FormulaLa
Average Molecular Weight138.9055
Monoisotopic Molecular Weight138.90634816
IUPAC Namelanthanum
Traditional Namelanthanum
CAS Registry Number7439-91-0
SMILES
[La]
InChI Identifier
InChI=1S/La
InChI KeyFZLIPJUXYLNCLC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous lanthanide compounds. These are inorganic compounds containing only metal atoms, with the largest atom being a lanthanide atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous lanthanide compounds
Sub ClassNot Available
Direct ParentHomogeneous lanthanide compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous lanthanide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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]+133.332859911
AllCCS[M+H-H2O]+129.732859911
AllCCS[M+NH4]+136.632859911
AllCCS[M+Na]+137.532859911
AllCCS[M-H]-166.232859911
AllCCS[M+Na-2H]-177.832859911
AllCCS[M+HCOO]-190.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lanthanum[La]695.2Standard polar33892256
Lanthanum[La]237.8Standard non polar33892256
Lanthanum[La]72.1Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthanum 10V, Positive-QTOFsplash10-000i-0900000000-69853e644286ef849a322016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthanum 20V, Positive-QTOFsplash10-000i-0900000000-69853e644286ef849a322016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthanum 40V, Positive-QTOFsplash10-000i-0900000000-69853e644286ef849a322016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthanum 10V, Negative-QTOFsplash10-000i-0900000000-8b2b10a5eaecfd55564b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthanum 20V, Negative-QTOFsplash10-000i-0900000000-8b2b10a5eaecfd55564b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lanthanum 40V, Negative-QTOFsplash10-000i-0900000000-8b2b10a5eaecfd55564b2016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
SalivaDetected and Quantified0.002 +/- 0.001 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.0002 (0.00003-0.00079) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.00052 ± 0.00039 umol/mmol creatinineAdult (>18 years old)BothNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003776
KNApSAcK IDNot Available
Chemspider ID22369
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLanthanum
METLIN IDNot Available
PubChem Compound23926
PDB IDNot Available
ChEBI ID33336
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