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Showing metabocard for Tantalum (HMDB0004143)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 12:56:35 UTC
Update Date2020-02-26 21:25:00 UTC
HMDB IDHMDB0004143
Secondary Accession Numbers
  • HMDB04143
Metabolite Identification
Common NameTantalum
DescriptionTantalum is a transition metal (atomic number 73; atomic weight 180.05) that remains relatively inert in vivo. Dating back to the mid-1900s multiple medical devices have been fabricated that utilize this material, including: pacemaker electrodes, foil and mesh for nerve repair, radiopaque markers, and cranioplasty plates. Tantalum-based implants have displayed an exceptional biocompatibility and safety record in orthopedic, cranio-facial, and dentistry literature. The basic structure of this porous tantalum metal yields a high volumetric porosity, a low modulus of elasticity, and relatively high frictional characteristics. Tantalum is known to be relatively inert in vivo and is now used as plates, sutures, radio-markers, and prostheses covering a wide variety of medical subspecialties and procedures. Dental implants have yielded excellent 8-year follow-up with tantalum-based components used for osseous anchorage. The oxide formed on the surface of tantalum implants (self-passivation) in vivo has been found to be quite stable over a wide range of pH and potential ranges. On high-resolution examination, titanium was found to have no multi-nucleated macrophages in the tissue surrounding the metallic implant, while tantalum implants displayed an occasional peri-implant macrophage. Physiologically, it exists as an ion in the body. Overall porous tantalum is corrosion resistant, may be associated with less peri-implant stress shielding, and has the potential to allow for immediate weight bearing (given its high frictional characteristics). These inherent properties and proven biocompatibility make porous tantalum an intriguing metal for the design and manufacture of: press-fit or cementless components for total joint arthroplasty, bone graft substitute, or a scaffold for potential cartilage resurfacing. (PMID: 16737737 ).
Structure
Data?1582752300
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004143 (Tantalum)


  Mrv0541 02231219532D          

  1  0  0  0  0  0            999 V2000
   26.1492  -15.5768    0.0000 Ta  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   5
M  END
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3D MOL for HMDB0004143 (Tantalum)

HMDB0004143
     RDKit          3D
Tantalum
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ta  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   5
M  END
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3D SDF for HMDB0004143 (Tantalum)


  Mrv0541 02231219532D          

  1  0  0  0  0  0            999 V2000
   26.1492  -15.5768    0.0000 Ta  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   5
M  END
> <DATABASE_ID>
HMDB0004143

> <DATABASE_NAME>
hmdb

> <SMILES>
[Ta+5]

> <INCHI_IDENTIFIER>
InChI=1S/Ta/q+5

> <INCHI_KEY>
WTKKCYNZRWIVKL-UHFFFAOYSA-N

> <FORMULA>
Ta

> <MOLECULAR_WEIGHT>
180.9479

> <EXACT_MASS>
180.947996346

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tantalum(5+) ion

> <JCHEM_LOGP>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
5

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
tantalum(5+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0004143 (Tantalum)

HMDB0004143
     RDKit          3D
Tantalum
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ta  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   5
M  END
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PDB for HMDB0004143 (Tantalum)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Ta   UNK     0      48.812 -29.077   0.000  0.00  0.00          Ta+5
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0004143 (Tantalum)

COMPND    HMDB0004143
HETATM    1 TA1  UNL     1       0.000   0.000   0.000  1.00  0.00          TA5+
END
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SMILES for HMDB0004143 (Tantalum)

[Ta+5]
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INCHI for HMDB0004143 (Tantalum)

InChI=1S/Ta/q+5
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View in JSmolView Stereo Labels
Synonyms
ValueSource
TAHMDB
TantalHMDB
Tantalum elementalHMDB
Tantalum metalHMDB
Tantalum metal and oxide dustHMDB
Tantalum-181HMDB
Chemical FormulaTa
Average Molecular Weight180.9479
Monoisotopic Molecular Weight180.947996346
IUPAC Nametantalum(5+) ion
Traditional Nametantalum(5+) ion
CAS Registry Number7440-25-7
SMILES
[Ta+5]
InChI Identifier
InChI=1S/Ta/q+5
InChI KeyWTKKCYNZRWIVKL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous transition metal
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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 Charge5ChemAxon
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]+141.332859911
AllCCS[M+H-H2O]+137.932859911
AllCCS[M+NH4]+144.532859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-188.332859911
AllCCS[M+Na-2H]-199.832859911
AllCCS[M+HCOO]-212.432859911

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot Available
Normal
      Not Available
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.002 +/- 0.0009 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.0005 +/- 0.0004 uMAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.00020 (0.00004-0.00074) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.00008 ± 0.00006 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 IDFDB003787
KNApSAcK IDNot Available
Chemspider ID3726905
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTantalum
METLIN IDNot Available
PubChem Compound4532223
PDB IDNot Available
ChEBI ID33348
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Levine BR, Sporer S, Poggie RA, Della Valle CJ, Jacobs JJ: Experimental and clinical performance of porous tantalum in orthopedic surgery. Biomaterials. 2006 Sep;27(27):4671-81. Epub 2006 Jun 5. [PubMed:16737737 ]