Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2020-02-26 21:23:24 UTC

HMDB ID

HMDB0001475

Secondary Accession Numbers

HMDB01475

Metabolite Identification

Common Name

Zirconium

Description

The action of Zirconium (Zr) on biological systems presents an enigma. It is ubiquitous, being present in nature in amounts higher than most trace elements. It is taken up by plants from soil and water and accumulated in certain tissues. The entry into animal systems in vivo is related to the mode of exposure and the concentration in the surrounding environment. Retention is initially in soft tissues and then slowly in the bone. The metal is able to cross the blood brain-barrier and is deposited in the brain and the placental barrier to enter milk. Physiologically, it exists as an ion in the body. The daily human uptake has been known to be as high as 125 mg. The level of toxicity has been found to be moderately low, both in histological and cytological studies. The toxic effects induced by very high concentrations are nonspecific in nature. Despite the presence and retention in relatively high quantities in biological systems, Zr has not yet been associated with any specific metabolic function. Very little information is available about its interaction with the compounds of the genetical systems, such as nucleic acids. Apparently, the metal is neither an essential nor toxic element in the conventional sense. However, the increasing exposure to this element through its increasing use in new materials and following radioactive fallout, has increased the importance of the study of its effects on living organisms. The tetravalent nature of the ionic state and the high stability of the compounds formed are important factors that need to be considered, as also the accumulation of this element in the brain, reminiscent of the relationship between Aluminum and Alzheimer's disease. Zirconium is a metallic element with the atomic number 40 and mol wt 91.99, and belongs to the group IVB and second transition series of the fifth period of Mendeleyev's periodic table. It was named from Arabic zargun, meaning gold color. Discovered in the semiprecious gem zircon, as orthosilicate, by Klaproth in 1789, Zr was isolated as an element by Berzelius in 1824. In its metal form, Zr is hard and resistant to corrosion, heat, and acid. Zirconium behaves like an essential trace metal in the biosphere, although the possibility that it is a natural contaminant with no considerable physiological effects must be considered (PMID: 1283692 , Biol Trace Elem Res. 1992 Dec;35(3):247-71.).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
Circonio	HMDB
Zircat	HMDB
Zirconio	HMDB
Zirkonium	HMDB
Zr	HMDB

Chemical Formula

Average Molecular Weight

91.224

Monoisotopic Molecular Weight

89.904703679

IUPAC Name

zirconium(4+) ion

Traditional Name

zirconium(4+) ion

CAS Registry Number

7440-67-7

SMILES

[Zr+4]

InChI Identifier

InChI=1S/Zr/q+4

InChI Key

GBNDTYKAOXLLID-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.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous transition metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous transition metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous transition metal

Molecular Framework

Not Available

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	1857 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0 m³·mol⁻¹	ChemAxon
Polarizability	1.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	123.56	32859911
AllCCS	[M-H]-	140.191	32859911
AllCCS	[M+H]+	123.6	32859911
AllCCS	[M+H-H2O]+	119.9	32859911
AllCCS	[M+NH4]+	127.0	32859911
AllCCS	[M+Na]+	128.0	32859911
AllCCS	[M-H]-	140.2	32859911
AllCCS	[M+Na-2H]-	151.9	32859911
AllCCS	[M+HCOO]-	164.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	292.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	930.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	446.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	203.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	368.0 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	334.8 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	423.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	647.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	683.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	192.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	774.3 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	389.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	707.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	397.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	310.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Zirconium	[Zr+4]	697.3	Standard polar	33892256
Zirconium	[Zr+4]	230.0	Standard non polar	33892256
Zirconium	[Zr+4]	44.2	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zirconium 10V, Positive-QTOF	splash10-0006-9000000000-eeb5929a6e02556f62fb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zirconium 20V, Positive-QTOF	splash10-0006-9000000000-eeb5929a6e02556f62fb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zirconium 40V, Positive-QTOF	splash10-0006-9000000000-eeb5929a6e02556f62fb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zirconium 10V, Negative-QTOF	splash10-000i-9000000000-40db25c0ee17df55c09e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zirconium 20V, Negative-QTOF	splash10-000i-9000000000-40db25c0ee17df55c09e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Zirconium 40V, Negative-QTOF	splash10-000i-9000000000-40db25c0ee17df55c09e	2016-08-03	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Cerebrospinal Fluid (CSF)
Saliva
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.00132 +/- 0.00055 uM	Adult (>18 years old)	Both	Normal	16244392	details
Blood	Detected and Quantified	0.00526 +/- 0.00274 uM	Adult (>18 years old)	Both	Normal	16244392	details
Blood	Detected and Quantified	0.00077-0.0050 uM	Adult (>18 years old)	Both	Normal	Molecular You	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.277 +/- 0.086 uM	Adult (>18 years old)	Not Specified	Normal	22546835	details
Saliva	Detected and Quantified	0.237 +/- 0.10 uM	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Urine	Detected and Quantified	0.021 (0.004-0.083) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	0.0012-0.0074 umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	Doctor's Dat...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.00099 +/- 0.00077 uM	Elderly (>65 years old)	Both	Parkinson's disease	16244392	details
Blood	Detected and Quantified	0.00417 +/- 0.00186 uM	Elderly (>65 years old)	Both	Parkinson's disease	16244392	details

Associated Disorders and Diseases

Disease References

Parkinson's disease
Forte G, Alimonti A, Pino A, Stanzione P, Brescianini S, Brusa L, Sancesario G, Violante N, Bocca B: Metals and oxidative stress in patients with Parkinson's disease. Ann Ist Super Sanita. 2005;41(2):189-95. [PubMed:16244392 ]

Associated OMIM IDs

168600 (Parkinson's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004189

KNApSAcK ID

Not Available

Chemspider ID

103026

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Zirconium

METLIN ID

Not Available

PubChem Compound

115139

PDB ID

Not Available

ChEBI ID

33342

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Ghosh S, Sharma A, Talukder G: Zirconium. An abnormal trace element in biology. Biol Trace Elem Res. 1992 Dec;35(3):247-71. [PubMed:1283692 ]

Showing metabocard for Zirconium (HMDB0001475)

MOL for HMDB0001475 (Zirconium)

3D MOL for HMDB0001475 (Zirconium)

3D SDF for HMDB0001475 (Zirconium)

3D-SDF for HMDB0001475 (Zirconium)

PDB for HMDB0001475 (Zirconium)

3D PDB for HMDB0001475 (Zirconium)

SMILES for HMDB0001475 (Zirconium)

INCHI for HMDB0001475 (Zirconium)

Structure for HMDB0001475 (Zirconium)

3D Structure for HMDB0001475 (Zirconium)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra