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Showing metabocard for Lutetium (HMDB0302224)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 16:07:03 UTC
Update Date2021-09-23 16:07:04 UTC
HMDB IDHMDB0302224
Secondary Accession NumbersNone
Metabolite Identification
Common NameLutetium
DescriptionLutetium, also known as lu(3+) or lutetium (iii) ion, is a member of the class of compounds known as homogeneous lanthanide compounds. Homogeneous lanthanide compounds are inorganic compounds containing only metal atoms, with the largest atom being a lanthanide atom. Lutetium can be found in a number of food items such as brazil nut, pistachio, cashew nut, and common hazelnut, which makes lutetium a potential biomarker for the consumption of these food products. Lutetium was independently discovered in 1907 by French scientist Georges Urbain, Austrian mineralogist Baron Carl Auer von Welsbach, and American chemist Charles James. All of these researchers found lutetium as an impurity in the mineral ytterbia, which was previously thought to consist entirely of ytterbium. The dispute on the priority of the discovery occurred shortly after, with Urbain and Welsbach accusing each other of publishing results influenced by the published research of the other; the naming honor went to Urbain, as he had published his results earlier. He chose the name lutecium for the new element, but in 1949 the spelling of element 71 was changed to lutetium. In 1909, the priority was finally granted to Urbain and his names were adopted as official ones; however, the name cassiopeium (or later cassiopium) for element 71 proposed by Welsbach was used by many German scientists until the 1950s .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302224 (Lutetium)


  Mrv0541 02241221242D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Lu  0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D MOL for HMDB0302224 (Lutetium)

HMDB0302224
     RDKit          3D
Lutetium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Lu  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D SDF for HMDB0302224 (Lutetium)


  Mrv0541 02241221242D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Lu  0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
> <DATABASE_ID>
HMDB0302224

> <DATABASE_NAME>
hmdb

> <SMILES>
[Lu+3]

> <INCHI_IDENTIFIER>
InChI=1S/Lu/q+3

> <INCHI_KEY>
PSDMOPINLDTFSZ-UHFFFAOYSA-N

> <FORMULA>
Lu

> <MOLECULAR_WEIGHT>
174.967

> <EXACT_MASS>
174.940767904

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
lutetium(3+) ion

> <JCHEM_LOGP>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
lutetium(3+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0302224 (Lutetium)

HMDB0302224
     RDKit          3D
Lutetium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Lu  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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PDB for HMDB0302224 (Lutetium)

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 Lu   UNK     0       0.000   0.000   0.000  0.00  0.00          Lu+3
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0302224 (Lutetium)

COMPND    HMDB0302224
HETATM    1 LU1  UNL     1       0.000   0.000   0.000  1.00  0.00          LU3+
END
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SMILES for HMDB0302224 (Lutetium)

[Lu+3]
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INCHI for HMDB0302224 (Lutetium)

InChI=1S/Lu/q+3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Lu(3+)ChEBI
LUTETIUM (III) ionChEBI
Chemical FormulaLu
Average Molecular Weight174.967
Monoisotopic Molecular Weight174.940767904
IUPAC Namelutetium(3+) ion
Traditional Namelutetium(3+) ion
CAS Registry NumberNot Available
SMILES
[Lu+3]
InChI Identifier
InChI=1S/Lu/q+3
InChI KeyPSDMOPINLDTFSZ-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
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 Charge3ChemAxon
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]+155.14732859911
AllCCS[M+H-H2O]+151.81732859911
AllCCS[M+Na]+159.14532859911
AllCCS[M+NH4]+158.2532859911
AllCCS[M-H]-233.84932859911
AllCCS[M+Na-2H]-245.62832859911
AllCCS[M+HCOO]-258.44132859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lutetium 10V, Positive-QTOFsplash10-004i-0900000000-391ef0f0dc3375133efc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lutetium 20V, Positive-QTOFsplash10-004i-0900000000-391ef0f0dc3375133efc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lutetium 40V, Positive-QTOFsplash10-004i-0900000000-391ef0f0dc3375133efc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lutetium 10V, Negative-QTOFsplash10-00di-0900000000-35a16ab6077e358f5a5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lutetium 20V, Negative-QTOFsplash10-00di-0900000000-35a16ab6077e358f5a5c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lutetium 40V, Negative-QTOFsplash10-00di-0900000000-35a16ab6077e358f5a5c2016-08-03Wishart 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 IDFDB003779
KNApSAcK IDNot Available
Chemspider ID161264
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound185495
PDB IDNot Available
ChEBI ID49746
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