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Showing metabocard for Barium (HMDB0004142)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 12:55:33 UTC
Update Date2020-10-09 21:09:18 UTC
HMDB IDHMDB0004142
Secondary Accession Numbers
  • HMDB04142
Metabolite Identification
Common NameBarium
DescriptionBarium 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
Data?1582752300
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004142 (Barium)


  Mrv0541 02231219532D          

  1  0  0  0  0  0            999 V2000
    8.5025  -12.0967    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D MOL for HMDB0004142 (Barium)

HMDB0004142
     RDKit          3D
Barium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ba  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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3D SDF for HMDB0004142 (Barium)


  Mrv0541 02231219532D          

  1  0  0  0  0  0            999 V2000
    8.5025  -12.0967    0.0000 Ba  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
HMDB0004142

> <DATABASE_NAME>
hmdb

> <SMILES>
[Ba++]

> <INCHI_IDENTIFIER>
InChI=1S/Ba/q+2

> <INCHI_KEY>
XDFCIPNJCBUZJN-UHFFFAOYSA-N

> <FORMULA>
Ba

> <MOLECULAR_WEIGHT>
137.327

> <EXACT_MASS>
137.905241273

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
barium(2+) ion

> <JCHEM_LOGP>
-0.2

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
barium(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0004142 (Barium)

HMDB0004142
     RDKit          3D
Barium
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Ba  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   2
M  END
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PDB for HMDB0004142 (Barium)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Ba   UNK     0      15.871 -22.581   0.000  0.00  0.00          Ba+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0004142 (Barium)

COMPND    HMDB0004142
HETATM    1 BA1  UNL     1       0.000   0.000   0.000  1.00  0.00          BA2+
END
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SMILES for HMDB0004142 (Barium)

[Ba++]
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INCHI for HMDB0004142 (Barium)

InChI=1S/Ba/q+2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Ba(2+)ChEBI
Ba2+ChEBI
BARIUM ionChEBI
Barium(2+)Kegg
BaHMDB
BariumChEBI
Chemical FormulaBa
Average Molecular Weight137.327
Monoisotopic Molecular Weight137.905241273
IUPAC Namebarium(2+) ion
Traditional Namebarium(2+) ion
CAS Registry Number7440-39-3
SMILES
[Ba++]
InChI Identifier
InChI=1S/Ba/q+2
InChI KeyXDFCIPNJCBUZJN-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.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous alkaline earth metal compounds
Sub ClassNot Available
Direct ParentHomogeneous alkaline earth metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous alkaline earth metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point710 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.2ChemAxon
Physiological Charge2ChemAxon
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 FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+135.232859911
AllCCS[M+H-H2O]+131.632859911
AllCCS[M+NH4]+138.532859911
AllCCS[M+Na]+139.532859911
AllCCS[M-H]-176.032859911
AllCCS[M+Na-2H]-187.732859911
AllCCS[M+HCOO]-200.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid279.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid726.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid376.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid170.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid312.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid174.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid268.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid336.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)530.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid572.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid109.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid647.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid246.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid335.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate612.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA333.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water285.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Barium[Ba++]695.1Standard polar33892256
Barium[Ba++]266.7Standard non polar33892256
Barium[Ba++]57.6Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0050 +/- 0.0026 uMElderly (>65 years old)BothNormal details
BloodDetected and Quantified0.005 +/- 0.0026 uMElderly (>65 years old)BothNormal details
BloodDetected and Quantified0.0084 +/- 0.0039 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified0.0045-0.0123 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.09 +/- 0.03 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.223 +/- 0.236 uMAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified0.131 +/- 0.051 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.0070 (0.0001-0.0655) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.0129 +/- 0.0320 umol/mmol creatinineAdult (>18 years old)MaleNormal
    • TOXICOLOGICAL REV...
 details
UrineDetected and Quantified0.00123 (0.00115-0.00133) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.00167 (0.00147-0.00189) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0042 +/- 0.0019 uMElderly (>65 years old)BothAlzheimer's disease details
BloodDetected and Quantified0.0103 +/- 0.00079 uMAdult (>18 years old)Both
Multiple sclerosis		 details
BloodDetected and Quantified0.0048 +/- 0.0016 uMAdult (>18 years old)BothParkinson's disease details
BloodDetected and Quantified0.0104 +/- 0.00517 uMAdult (>18 years old)BothMultiple sclerosis details
Associated Disorders and Diseases
Disease References
Alzheimer's disease
  1. 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
  1. 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 ]
  2. 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
  1. 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
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003764
KNApSAcK IDC00016417
Chemspider ID94609
KEGG Compound IDC13881
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBarium
METLIN IDNot Available
PubChem Compound104810
PDB IDNot Available
ChEBI ID37136
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029799
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General ReferencesNot Available