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Showing metabocard for Bismuth (HMDB0002196)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-05-22 14:17:41 UTC
Update Date2022-03-07 02:49:13 UTC
HMDB IDHMDB0002196
Secondary Accession Numbers
  • HMDB02196
Metabolite Identification
Common NameBismuth
DescriptionBismuth is a brittle metal with a white, silver-pink hue. Of all the metals, it is the most naturally diamagnetic, and only mercury has a lower thermal conductivity. It is generally considered to be the last naturally occurring stable, non-radioactive element on the periodic table, although it is actually slightly radioactive, with an extremely long half-life. Bismuth compounds are used in cosmetics, medicines (as antacids), and in medical procedures. As a result trace levels of bismuth are found in almost all humans. Physiologically, it exists as an ion in the body. The normal concentration of bismuth in blood is between 1 and 15 ug/L, but absorption from oral preparations produces a significant rise. Distribution of bismuth in the organs is largely independent of the compound administered or the route of administration: the concentration in kidney is always highest and the substance is also retained there for a long time. It is bound to a bismuth-metal binding protein in the kidney, the synthesis of which can be induced by the metal itself. Elimination from the body takes place by the urinary and faecal routes, but the exact proportion contributed by each route is still unknown. Elimination from blood displays multicompartment pharmacokinetics, the shortest half life described in humans being 3.5 minutes, and the longest 17 to 22 years. A number of toxic effects have been attributed to bismuth compounds in humans: nephropathy, encephalopathy, osteoarthropathy, gingivitis, stomatitis and colitis. Whether hepatitis is a side effect, however, is open to dispute. Each of these adverse effects is associated with certain bismuth compounds. Bismuth encephalopathy occurred in France as an epidemic of toxicity and was associated with the intake of inorganic salts including bismuth subnitrate, subcarbonate and subgallate. In the prodromal phase patients developed problems in walking, standing or writing, deterioration of memory, changes in behaviour, insomnia and muscle cramps, together with several psychiatric symptoms.
Structure
Data?1582752235
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002196 (Bismuth)


  Mrv0541 02231219252D          

  1  0  0  0  0  0            999 V2000
   11.1625  -12.7300    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D MOL for HMDB0002196 (Bismuth)

HMDB0002196
     RDKit          3D
Bismuth
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Bi  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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3D SDF for HMDB0002196 (Bismuth)


  Mrv0541 02231219252D          

  1  0  0  0  0  0            999 V2000
   11.1625  -12.7300    0.0000 Bi  0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
> <DATABASE_ID>
HMDB0002196

> <DATABASE_NAME>
hmdb

> <SMILES>
[Bi+3]

> <INCHI_IDENTIFIER>
InChI=1S/Bi/q+3

> <INCHI_KEY>
JDIBGQFKXXXXPN-UHFFFAOYSA-N

> <FORMULA>
Bi

> <MOLECULAR_WEIGHT>
208.9804

> <EXACT_MASS>
208.980383241

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bismuth(3+) ion

> <JCHEM_LOGP>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bismuth(3+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0002196 (Bismuth)

HMDB0002196
     RDKit          3D
Bismuth
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Bi  0  0  0  0  0 15  0  0  0  0  0  0
M  CHG  1   1   3
M  END
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PDB for HMDB0002196 (Bismuth)

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 Bi   UNK     0      20.837 -23.763   0.000  0.00  0.00          Bi+3
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0002196 (Bismuth)

COMPND    HMDB0002196
HETATM    1 BI1  UNL     1       0.000   0.000   0.000  1.00  0.00          BI3+
END
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SMILES for HMDB0002196 (Bismuth)

[Bi+3]
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INCHI for HMDB0002196 (Bismuth)

InChI=1S/Bi/q+3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Bi(3+)ChEBI
Bismuth(III) cationChEBI
Bisumth(3+) ionChEBI
BiHMDB
Bismuth-209HMDB
Chemical FormulaBi
Average Molecular Weight208.9804
Monoisotopic Molecular Weight208.980383241
IUPAC Namebismuth(3+) ion
Traditional Namebismuth(3+) ion
CAS Registry Number7440-69-9
SMILES
[Bi+3]
InChI Identifier
InChI=1S/Bi/q+3
InChI KeyJDIBGQFKXXXXPN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous post-transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a post-transition metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous post-transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous post-transition metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous post-transition metal
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point271 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.15ChemAxon
Physiological Charge3ChemAxon
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]+136.432859911
AllCCS[M+H-H2O]+133.132859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.332859911
AllCCS[M-H]-220.832859911
AllCCS[M+Na-2H]-232.532859911
AllCCS[M+HCOO]-245.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Bismuth[Bi+3]697.5Standard polar33892256
Bismuth[Bi+3]233.8Standard non polar33892256
Bismuth[Bi+3]55.4Semi standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000096 +/- 0.000048 uMElderly (>65 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.00019 +/- 0.0001 uMAdult (>18 years old)BothMultiple sclerosis details
BloodDetected and Quantified0.0000957 +/- 0.0000479 uMAdult (>18 years old)BothParkinson's disease details
BloodDetected and Quantified0.000096 +/- 0.000048 uMElderly (>65 years old)BothAlzheimer's disease 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 ]
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 IDFDB022898
KNApSAcK IDNot Available
Chemspider ID94857
KEGG Compound IDC15471
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBismuth
METLIN IDNot Available
PubChem Compound105143
PDB IDNot Available
ChEBI ID85545
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Ateshkadi A, Lam NP, Johnson CA: Helicobacter pylori and peptic ulcer disease. Clin Pharm. 1993 Jan;12(1):34-48. [PubMed:8428432 ]
  2. Ysart G, Miller P, Crews H, Robb P, Baxter M, De L'Argy C, Lofthouse S, Sargent C, Harrison N: Dietary exposure estimates of 30 elements from the UK Total Diet Study. Food Addit Contam. 1999 Sep;16(9):391-403. [PubMed:10755130 ]
  3. Pannequin J, Kovac S, Tantiongco JP, Norton RS, Shulkes A, Barnham KJ, Baldwin GS: A novel effect of bismuth ions: selective inhibition of the biological activity of glycine-extended gastrin. J Biol Chem. 2004 Jan 23;279(4):2453-60. Epub 2003 Oct 6. [PubMed:14530269 ]
  4. Slikkerveer A, de Wolff FA: Pharmacokinetics and toxicity of bismuth compounds. Med Toxicol Adverse Drug Exp. 1989 Sep-Oct;4(5):303-23. [PubMed:2682129 ]

Enzymes

Enzyme Details
1. Serum albumin
General function:
Involved in transport
Specific function:
Serum albumin, the main protein of plasma, has a good binding capacity for water, Ca(2+), Na(+), K(+), fatty acids, hormones, bilirubin and drugs. Its main function is the regulation of the colloidal osmotic pressure of blood. Major zinc transporter in plasma, typically binds about 80% of all plasma zinc
Gene Name:
ALB
Uniprot ID:
P02768
Molecular weight:
69365.9
Enzyme Details
2. Serotransferrin
General function:
Involved in ferric iron binding
Specific function:
Transferrins are iron binding transport proteins which can bind two Fe(3+) ions in association with the binding of an anion, usually bicarbonate. It is responsible for the transport of iron from sites of absorption and heme degradation to those of storage and utilization. Serum transferrin may also have a further role in stimulating cell proliferation
Gene Name:
TF
Uniprot ID:
P02787
Molecular weight:
77049.2