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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
Description
Structure
Data?1582752220
Synonyms
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 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
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 ]