Showing metabocard for Titanium (BMDB0001966)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:49:15 UTC
Update Date2020-06-04 20:44:53 UTC
MCDB ID BMDB0001966
Secondary Accession Numbers
  • BMDB01966
Metabolite Identification
Common NameTitanium
DescriptionTitanium, also known as titanium alloy or EBT, 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. Titanium exists as a solid, possibly soluble (in water), and possibly neutral molecule.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point1668 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-47e5da0937d003fd9f3f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-47e5da0937d003fd9f3f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-9000000000-47e5da0937d003fd9f3f2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-7ac118264f854b5c03592016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-7ac118264f854b5c03592016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-7ac118264f854b5c03592016-08-03View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.73 uM
  • Semaghiul Birghil...
 details
Detected and Quantified0.5 +/- 0.1 uM details
Detected and Quantified0.4 +/- 0.1 uM details
Detected and Quantified0.5 +/- 0.1 uM details
Detected and Quantified0.4 +/- 0.1 uM details
Detected and Quantified0.836 - 3.969 uM
  • Semaghiul Birghil...
 details
Detected and Quantified1.128 - 2.173 uM
  • Z. Dobrzański, R....
 details
Detected and Quantified2.402 +/- 0.313 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified2 +/- 0.042 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified3.22 +/- 0.334 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified2 +/- 0.084 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified2.3 +/- 0.334 uM
  • Patricia Cava-Mon...
 details
Detected and Quantified1.32 +/- 0.084 uM
  • Patricia Cava-Mon...
 details
HMDB IDHMDB0001966
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Semaghiul Birghila, Simona Dobrinas, Gabriela Stanciu and Alina Soceanu (2008). Semaghiul Birghila, Simona Dobrinas, Gabriela Stanciu and Alina Soceanu. Determination of major and minor elements in milk through ICP-AES. Environmental Engineering and Management Journal. November/December 2008, Vol.7, No.6, 805-808. Environmental Engineering and Management Journal.
  2. Z. Dobrzański, R. Kołacz, H. Górecka, K. Chojnacka, A. Bartkowiak. (2005). Z. Dobrzański, R. Kołacz, H. Górecka, K. Chojnacka, A. Bartkowiak. 2005. The Content of Microelements and Trace Elements in Raw Milk from Cows in the Silesian Region. Pol. J. Environ. Stud. 14(5):685–689. Polish Journal of Environmental Studies.
  3. A. Foroutan et al. (2019). A. Foroutan et al. The Chemical Composition of Commercial Cow's Milk (in preparation). Journal of Agricultural and Food Chemistry.
  4. Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia (2005). Patricia Cava-Montesinos, M. Luisa Cervera Agustín Pastor Miguel de la Guardia. 2005. Room temperature acid sonication ICP-MS multielemental analysis of milk.Analytica Chimica Acta Volume 531, Issue 1, Pages 111-123. Analytica Chimica Acta.