Hmdb loader

Showing metabocard for Titanium (HMDB0001966)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:29 UTC
Update Date2020-02-26 21:23:40 UTC
HMDB IDHMDB0001966
Secondary Accession Numbers
  • HMDB01966
Metabolite Identification
Common NameTitanium
DescriptionTitanium is a light, strong, lustrous, corrosion-resistant (including resistance to sea water and chlorine) transition metal with a white-silvery-metallic color; in the periodic table it has the symbol Ti and atomic number 22. Titanium and its alloys are used for medical purpose like osteosynthesis, arthroplasty, pacemaker encasing, orthodontical wires, or in daily-use articles like spectacle frames. At a composition of 50% nickel and 50% titanium, the material nitinol can be folded but returns at given temperatures to its original form without damage. This shape memory effect is used for spectacle frames, flexible tubes, intravascular stents, or orthodontic wires. When exposing the latter to an acidic environment, a substantial nickel and titanium release can be observed. However, even 'pure' titanium materials used for implant alloys may contain nickel as result of the production process. Standard titanium alloys (TiAl6Nb7, TiAl6V4) and pure titanium discs supplied by five different titanium manufactures were shown to contain up to 0.034 wt % nickel, with iodide-titanium having the lowest percentage (0.002 wt %). Here, the nickel atoms are reported to be in solid solution in the titanium lattice. Suspected delayed-type hypersensitivity reactions to titanium were first reported as pacemaker dermatitis, but their existence is still put in question due to not always complete allergological work up and insufficient patch test preparations. In 1984, Peters et al. described a patient who had repeatedly cardiac pacemakers implanted and removed because pruritus, redness, and swelling of the skin overlying the pacemaker had developed within several weeks after insertion. These reactions were interpreted as contact sensitivity to the pure titanium encasing of the pacemaker, as there was a ++ patch test reaction to a thin square of metallic titanium applied with artificial sweat. Physiologically, it exists as an ion in the body. Humans exposed to titanium can develop pulmonary alveolar proteinosis (PAP, a disease of obscure cause that is characterized by the accumulation of a granular material that contains abundant lipid within the alveoli of lung.) with severe respiratory failure; analysis of particles found in lung tissues obtained by open lung biopsies demonstrated the presence of titanium. Salts of titanium are often considered to be relatively harmless but its chlorine compounds, such as TiCl2, TiCl3 and TiCl4, have unusual hazards. The dichloride takes the form of pyrophoric black crystals, and the tetrachloride is a volatile fuming liquid. All of titanium's chlorides are corrosive. (PMID: 7606971 , 14756054 , 16958916 ).
Structure
Data?1582752220
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001966 (Titanium)


  Mrv0541 02231219172D          

  1  0  0  0  0  0            999 V2000
   25.9914  -15.0358    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   4
M  END
Download

3D MOL for HMDB0001966 (Titanium)

HMDB0001966
     RDKit          3D
Titanium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ti  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   4
M  END
Download

3D SDF for HMDB0001966 (Titanium)


  Mrv0541 02231219172D          

  1  0  0  0  0  0            999 V2000
   25.9914  -15.0358    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   4
M  END
> <DATABASE_ID>
HMDB0001966

> <DATABASE_NAME>
hmdb

> <SMILES>
[Ti+4]

> <INCHI_IDENTIFIER>
InChI=1S/Ti/q+4

> <INCHI_KEY>
LCKIEQZJEYYRIY-UHFFFAOYSA-N

> <FORMULA>
Ti

> <MOLECULAR_WEIGHT>
47.867

> <EXACT_MASS>
47.947947053

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
titanium(4+) ion

> <JCHEM_LOGP>
0

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
titanium(4+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001966 (Titanium)

HMDB0001966
     RDKit          3D
Titanium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ti  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   4
M  END
Download

PDB for HMDB0001966 (Titanium)

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 Ti   UNK     0      48.517 -28.067   0.000  0.00  0.00          Ti+4
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
Download

3D PDB for HMDB0001966 (Titanium)

COMPND    HMDB0001966
HETATM    1 TI1  UNL     1       0.000   0.000   0.000  1.00  0.00          TI4+
END
Download

SMILES for HMDB0001966 (Titanium)

[Ti+4]
Download

INCHI for HMDB0001966 (Titanium)

InChI=1S/Ti/q+4
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
Titanium alloyHMDB
Alpaste rta 030HMDB
ATI 24HMDB
C.P. titaniumHMDB
Contimet 30HMDB
CP TitaniumHMDB
DAT 1HMDB
DAT 5EHMDB
Dentcraft titan ingotHMDB
EBTHMDB
EBT (metal)HMDB
OremetHMDB
PTKH 2HMDB
Smelloff-cutter titaniumHMDB
TitanHMDB
Titan VT 1-1HMDB
TitanateHMDB
Titanium elementHMDB
Titanium fulleride (tic20)HMDB
Titanium hydrideHMDB
Titanium VT1HMDB
Titanium(II) hydrideHMDB
Titanium-125HMDB
TiuniteHMDB
Chemical FormulaTi
Average Molecular Weight47.867
Monoisotopic Molecular Weight47.947947053
IUPAC Nametitanium(4+) ion
Traditional Nametitanium(4+) ion
CAS Registry Number7440-32-6
SMILES
[Ti+4]
InChI Identifier
InChI=1S/Ti/q+4
InChI KeyLCKIEQZJEYYRIY-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 Point1668 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0ChemAxon
Physiological Charge4ChemAxon
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 Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid311.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1071.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid500.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid222.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid415.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid271.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid386.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid501.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)700.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid787.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid263.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid861.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid348.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid431.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate748.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA401.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water321.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Titanium[Ti+4]680.0Standard polar33892256
Titanium[Ti+4]233.0Standard non polar33892256
Titanium[Ti+4]45.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Titanium 10V, Positive-QTOFsplash10-0002-9000000000-47e5da0937d003fd9f3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Titanium 20V, Positive-QTOFsplash10-0002-9000000000-47e5da0937d003fd9f3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Titanium 40V, Positive-QTOFsplash10-0002-9000000000-47e5da0937d003fd9f3f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Titanium 10V, Negative-QTOFsplash10-0002-9000000000-7ac118264f854b5c03592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Titanium 20V, Negative-QTOFsplash10-0002-9000000000-7ac118264f854b5c03592016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Titanium 40V, Negative-QTOFsplash10-0002-9000000000-7ac118264f854b5c03592016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0-0.021 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.648 +/- 0.168 uMAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified0.616 +/- 0.20 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified2.235 umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified0.0013 (0.0005-0.0030) umol/mmol creatinineAdult (>18 years old)BothNormal details
UrineDetected and Quantified2.346 umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0142 umol/mmol creatinineAdult (>18 years old)MaleNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003789
KNApSAcK IDNot Available
Chemspider ID102881
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTitanium
METLIN IDNot Available
PubChem Compound114942
PDB IDNot Available
ChEBI ID33341
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. Keller CA, Frost A, Cagle PT, Abraham JL: Pulmonary alveolar proteinosis in a painter with elevated pulmonary concentrations of titanium. Chest. 1995 Jul;108(1):277-80. [PubMed:7606971 ]
  2. Floarea-Strat A, Stanciu A, Creteanu M: [Pulmonary alveolar proteinosis]. Rev Med Chir Soc Med Nat Iasi. 2003 Jul-Sep;107(3):518-23. [PubMed:14756054 ]
  3. Thomas P, Bandl WD, Maier S, Summer B, Przybilla B: Hypersensitivity to titanium osteosynthesis with impaired fracture healing, eczema, and T-cell hyperresponsiveness in vitro: case report and review of the literature. Contact Dermatitis. 2006 Oct;55(4):199-202. [PubMed:16958916 ]