Showing metabocard for Zirconium (BMDB0001475)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:46:29 UTC
Update Date2020-06-04 19:17:29 UTC
MCDB ID BMDB0001475
Secondary Accession Numbers
  • BMDB01475
Metabolite Identification
Common NameZirconium
DescriptionZirconium, also known as circonio or zircat, 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. Zirconium exists as a solid, possibly soluble (in water), and possibly neutral molecule.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CirconioHMDB
ZircatHMDB
ZirconioHMDB
ZirkoniumHMDB
ZrHMDB
Chemical FormulaZr
Average Molecular Weight91.224
Monoisotopic Molecular Weight89.904703679
IUPAC Namezirconium(4+) ion
Traditional Namezirconium(4+) ion
CAS Registry Number7440-67-7
SMILES
[Zr+4]
InChI Identifier
InChI=1S/Zr/q+4
InChI KeyGBNDTYKAOXLLID-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 Point1857 °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, Positivesplash10-0006-9000000000-eeb5929a6e02556f62fb2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eeb5929a6e02556f62fb2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-eeb5929a6e02556f62fb2016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-40db25c0ee17df55c09e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-40db25c0ee17df55c09e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-40db25c0ee17df55c09e2016-08-03View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.020 +/- 0.003 uM details
Detected and Quantified0.010 +/- 0.004 uM details
Detected and Quantified0.010 +/- 0.002 uM details
Detected and Quantified0.3 +/- 0.2 uM details
Detected and Quantified0.00153 - 0.0469 uM details
HMDB IDHMDB0001475
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004189
KNApSAcK IDNot Available
Chemspider ID103026
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkZirconium
METLIN IDNot Available
PubChem Compound115139
PDB IDNot Available
ChEBI ID33342
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Hermansen JE, Badsberg JH, Kristensen T, Gundersen V: Major and trace elements in organically or conventionally produced milk. J Dairy Res. 2005 Aug;72(3):362-8. doi: 10.1017/S0022029905000968. [PubMed:16174368 ]
  2. 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.