Record Information
Version1.0
Creation Date2016-09-30 22:46:29 UTC
Update Date2020-06-04 19:17:29 UTC
BMDB IDBMDB0001475
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
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
Ontology
StatusDetected and Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-eeb5929a6e02556f62fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-eeb5929a6e02556f62fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-eeb5929a6e02556f62fbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-40db25c0ee17df55c09eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-40db25c0ee17df55c09eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-9000000000-40db25c0ee17df55c09eView in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Milk
  • Ruminal Fluid
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified0.00153 - 0.0469 uMNot SpecifiedNot SpecifiedNormal details
MilkDetected and Quantified0.020 +/- 0.003 uMNot SpecifiedNot Specified
Normal
details
MilkDetected and Quantified0.010 +/- 0.004 uMNot SpecifiedNot Specified
Normal
details
MilkDetected and Quantified0.010 +/- 0.002 uMNot SpecifiedNot Specified
Normal
details
MilkDetected and Quantified0.3 +/- 0.2 uMNot SpecifiedNot Specified
Normal
details
Ruminal FluidDetected and Quantified0.050 +/- 0.012 uMNot SpecifiedNot Specified
Normal
    • Fozia Saleem, Sou...
details
Abnormal Concentrations
Not Available
HMDB IDHMDB0001475
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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)Not Available
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.