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

2006-08-13 12:55:33 UTC

Update Date

2020-10-09 21:09:18 UTC

HMDB ID

HMDB0004142

Secondary Accession Numbers

HMDB04142

Metabolite Identification

Common Name

Barium

Description

Barium is a dense alkaline earth metal that occurs in nature as a divalent cation in combination with other elements. Physiologically, it exists as an ion in the body. In addition to its natural presence in the Earth's crust, and therefore its natural occurrence in most surface waters, barium is also released to the environment via industrial emissions. The residence time of barium in the atmosphere may be up to several days. Barium sulfate exists as a white orthorhombic powder or crystals. Barite, the mineral from which barium sulfate is produced, is a moderately soft crystalline white opaque to transparent mineral. The most important impurities are iron(III) oxide, aluminium oxide, silica, and strontium sulfate.Barium sulfate has a low toxicity and relatively high density of about 4.5 g·cm-3 (and thus opacity to X-rays). For this reason it is used as a radiocontrast agent in X-ray imaging of the digestive system ("barium meals" and "barium enemas"). Lithopone, a pigment that contains barium sulfate and zinc sulfide, is a permanent white that has good covering power, and does not darken when exposed to sulfides. (Wikipedia ). Barium hydroxide is strongly alkaline and therefore corrosive. Barium nitrate caused mild skin irritation and severe eye irritation in rabbits. The lack of reports of skin or eye irritation in humans, despite its widespread use, suggests that barium sulfate, often used as a contrast medium, is not a strong irritant. Useful information on the sensitization potential of barium compounds was not identified. Oral intake from drinking water and food is the most prevalent route of exposure to barium compounds for the general population. For the occupational environment, data from industry in the United Kingdom and predictions made using the Estimation and Assessment of Substance Exposure (EASE) model suggest that exposures can be controlled to less than 10 mg/m3 8 hours time weighted average (total inhalable dust). In some situations, control will be to levels significantly below this value. Short term exposures may be higher than 10 mg/m3 for some tasks.The critical end points in humans for toxicity resulting from exposure to barium and barium compounds appear to be hypertension and renal function. Using a no observed adverse effect level (NOAEL) in humans of 0.21 mg barium/kg body weight per day, a tolerable intake value of 0.02 mg/kg body weight per day for barium and barium compounds has been developed in this document.Dissolved barium in aquatic environments may represent a risk to aquatic organisms such as daphnids, but it is apparently of lesser risk to fish and aquatic plants, although data are limited. No adverse effects have been reported in ecological assessments of terrestrial plants or wildlife, although some plants are known to bioaccumulate barium from the soil.(Concise international chemical assessment document 33; http://www.inchem.org/documents/cicads/cicads/cicad33.htm).

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ba(2+)	ChEBI
Ba2+	ChEBI
BARIUM ion	ChEBI
Barium(2+)	Kegg
Ba	HMDB
Barium	ChEBI

Chemical Formula

Average Molecular Weight

137.327

Monoisotopic Molecular Weight

137.905241273

IUPAC Name

barium(2+) ion

Traditional Name

barium(2+) ion

CAS Registry Number

7440-39-3

SMILES

[Ba++]

InChI Identifier

InChI=1S/Ba/q+2

InChI Key

XDFCIPNJCBUZJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of inorganic compounds known as homogeneous alkaline earth metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a alkaline earth metal atom.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous alkaline earth metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous alkaline earth metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous alkaline earth metal

Molecular Framework

Not Available

External Descriptors

monoatomic dication (CHEBI:37136 )
barium cation (CHEBI:37136 )
divalent metal cation (CHEBI:37136 )
a cation (BA+2 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 16244392)
Cerebrospinal Fluid (CSF) (PMID: 1641639)
Saliva (HMDB: HMDB0004142)

Excreta

Biofluid or Excreta

Urine (PMID: 24023812)

Cellular substructure

Cytoplasm (HMDB: HMDB0004142)
Extracellular (HMDB: HMDB0004142)

Source

Exogenous

Exogenous (HMDB: HMDB0004142)

Food

Animal origin

Poultry

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Beverage

Fermented beverage

Beer (FooDB: FOOD00268)

Nut

Fruit

Pome

Apple (FooDB: FOOD00105)
Pear (FooDB: FOOD00152)

Tropical fruit

Coconut (FooDB: FOOD00336)
Common persimmon (FooDB: FOOD00429)

Citrus

Sweet orange (FooDB: FOOD00057)

Drupe

Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)

Berry

Common grape (FooDB: FOOD00204)

Vegetable

Shoot vegetable

Asparagus (FooDB: FOOD00021)

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Potato (FooDB: FOOD00175)

Onion-family vegetable

Garden onion (FooDB: FOOD00006)

Other vegetable

Giant butterbur (FooDB: FOOD00314)

Pulse

Bean

Common bean (FooDB: FOOD00134)
Lima bean (FooDB: FOOD00133)

Pea

Black-eyed pea (FooDB: FOOD00523)

Soy

Soy bean (FooDB: FOOD00085)

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Gourd

Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)
Dill (FooDB: FOOD00013)
Garlic (FooDB: FOOD00008)
Parsley (FooDB: FOOD00131)
Turnip (FooDB: FOOD00036)
Mugwort (FooDB: FOOD00020)

Oilseed crop

Flaxseed (FooDB: FOOD00101)

Spice

Milk and milk product

Unfermented milk

Milk (Cow) (FooDB: FOOD00618)
Cow milk, pasteurized, vitamin A + D added, 0% fat (FooDB: FOOD00889)
Cow milk, pasteurized, vitamin A + D added, 1% fat (FooDB: FOOD00890)
Cow milk, pasteurized, vitamin A + D added, 2% fat (FooDB: FOOD00891)
Cow milk, pasteurized, vitamin D added, 3.25% fat (FooDB: FOOD00892)

Endogenous

Endogenous (HMDB: HMDB0004142)

Process

Not Available

Role

Industrial application

Pharmaceutical industry

Biomarker

Barium Exposure (MarkerDB: MDB00029799)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	710 °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	-0.2	ChemAxon
Physiological Charge	2	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]+	135.2	32859911
AllCCS	[M+H-H2O]+	131.6	32859911
AllCCS	[M+NH4]+	138.5	32859911
AllCCS	[M+Na]+	139.5	32859911
AllCCS	[M-H]-	176.0	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	200.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Barium	[Ba++]	695.1	Standard polar	33892256
Barium	[Ba++]	266.7	Standard non polar	33892256
Barium	[Ba++]	57.6	Semi standard non polar	33892256

Spectra

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	0.005 +/- 0.0026 uM	Elderly (>65 years old)	Both	Normal	16244393	details
Blood	Detected and Quantified	0.0045-0.0123 uM	Adult (>18 years old)	Both	Normal	16244395	details
Blood	Detected and Quantified	0.0084 +/- 0.0039 uM	Adult (>18 years old)	Both	Normal	16244395	details
Blood	Detected and Quantified	0.0050 +/- 0.0026 uM	Elderly (>65 years old)	Both	Normal	16244392	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.223 +/- 0.236 uM	Adult (>18 years old)	Not Specified	Normal	22546835	details
Cerebrospinal Fluid (CSF)	Detected and Quantified	0.09 +/- 0.03 uM	Adult (>18 years old)	Both	Normal	1641639	details
Saliva	Detected and Quantified	0.131 +/- 0.051 uM	Adult (>18 years old)	Both	Normal	Zerihun T. Dame, ...	details
Urine	Detected and Quantified	0.0070 (0.0001-0.0655) umol/mmol creatinine	Adult (>18 years old)	Both	Normal	24023812	details
Urine	Detected and Quantified	0.0129 +/- 0.0320 umol/mmol creatinine	Adult (>18 years old)	Male	Normal	TOXICOLOGICAL REV...	details
Urine	Detected and Quantified	0.00123 (0.00115-0.00133) umol/mmol creatinine	Adult (>18 years old)	Not Specified	Normal	1641639 16244393 16244392 16244396 16244395 24023812 22546835 National Health a... TOXICOLOGICAL REV...	details
Urine	Detected and Quantified	0.00167 (0.00147-0.00189) umol/mmol creatinine	Children (1-13 years old)	Not Specified	Normal	1641639 16244393 16244392 16244396 16244395 24023812 22546835 National Health a... TOXICOLOGICAL REV...	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.0104 +/- 0.00517 uM	Adult (>18 years old)	Both	Multiple sclerosis	16244396	details
Blood	Detected and Quantified	0.0103 +/- 0.00079 uM	Adult (>18 years old)	Both	Multiple sclerosis	16244395	details
Blood	Detected and Quantified	0.0048 +/- 0.0016 uM	Adult (>18 years old)	Both	Parkinson's disease	16244392	details
Blood	Detected and Quantified	0.0042 +/- 0.0019 uM	Elderly (>65 years old)	Both	Alzheimer's disease	16244393	details

Associated Disorders and Diseases

Disease References

Alzheimer's disease
Bocca B, Forte G, Petrucci F, Pino A, Marchione F, Bomboi G, Senofonte O, Giubilei F, Alimonti A: Monitoring of chemical elements and oxidative damage in patients affected by Alzheimer's disease. Ann Ist Super Sanita. 2005;41(2):197-203. [PubMed:16244393 ]
Multiple sclerosis
Forte G, Visconti A, Santucci S, Ghazaryan A, Figa-Talamanca L, Cannoni S, Bocca B, Pino A, Violante N, Alimonti A, Salvetti M, Ristori G: Quantification of chemical elements in blood of patients affected by multiple sclerosis. Ann Ist Super Sanita. 2005;41(2):213-6. [PubMed:16244395 ] Visconti A, Cotichini R, Cannoni S, Bocca B, Forte G, Ghazaryan A, Santucci S, D'Ippolito C, Stazi MA, Salvetti M, Alimonti A, Ristori G: Concentration of elements in serum of patients affected by multiple sclerosis with first demyelinating episode: a six-month longitudinal follow-up study. Ann Ist Super Sanita. 2005;41(2):217-22. [PubMed:16244396 ]
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

104300 (Alzheimer's disease)
126200 (Multiple sclerosis)
168600 (Parkinson's disease)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Barium

METLIN ID

Not Available

PubChem Compound

104810

PDB ID

Not Available

ChEBI ID

37136

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00029799

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Barium (HMDB0004142)

MOL for HMDB0004142 (Barium)

3D MOL for HMDB0004142 (Barium)

3D SDF for HMDB0004142 (Barium)

3D-SDF for HMDB0004142 (Barium)

PDB for HMDB0004142 (Barium)

3D PDB for HMDB0004142 (Barium)

SMILES for HMDB0004142 (Barium)

INCHI for HMDB0004142 (Barium)

Structure for HMDB0004142 (Barium)

3D Structure for HMDB0004142 (Barium)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized