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Showing metabocard for Lead (HMDB0004628)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 22:37:09 UTC
Update Date2022-03-07 02:49:21 UTC
HMDB IDHMDB0004628
Secondary Accession Numbers
  • HMDB04628
Metabolite Identification
Common NameLead
Description
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004628 (Lead)

  Mrv0541 02231219572D          

  1  0  0  0  0  0            999 V2000
   11.7483  -14.2975    0.0000 Pb  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 HMDB0004628 (Lead)

HMDB0004628
     RDKit          3D
Lead
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Pb  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 HMDB0004628 (Lead)

  Mrv0541 02231219572D          

  1  0  0  0  0  0            999 V2000
   11.7483  -14.2975    0.0000 Pb  0  2  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   2
M  END
> <DATABASE_ID>
HMDB0004628

> <DATABASE_NAME>
hmdb

> <SMILES>
[Pb++]

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

> <INCHI_KEY>
RVPVRDXYQKGNMQ-UHFFFAOYSA-N

> <FORMULA>
Pb

> <MOLECULAR_WEIGHT>
207.2

> <EXACT_MASS>
207.97663585

> <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>
λ²-lead(2+) ion

> <JCHEM_LOGP>
0.029999999999999995

> <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>
λ²-lead(2+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0004628 (Lead)

HMDB0004628
     RDKit          3D
Lead
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Pb  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 HMDB0004628 (Lead)

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 Pb   UNK     0      21.930 -26.689   0.000  0.00  0.00          Pb+2
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0004628 (Lead)

COMPND    HMDB0004628
HETATM    1 PB1  UNL     1       0.000   0.000   0.000  1.00  0.00          PB2+
END
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SMILES for HMDB0004628 (Lead)

[Pb++]
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INCHI for HMDB0004628 (Lead)

InChI=1S/Pb/q+2
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View in JSmolView Stereo Labels
Synonyms
Chemical FormulaPb
Average Molecular Weight207.2
Monoisotopic Molecular Weight207.97663585
IUPAC Nameλ²-lead(2+) ion
Traditional Nameλ²-lead(2+) ion
CAS Registry Number7439-92-1
SMILES
[Pb++]
InChI Identifier
InChI=1S/Pb/q+2
InChI KeyRVPVRDXYQKGNMQ-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 locationRoute of exposureSource
ProcessNot Available
Role
Environmental roleIndirect biological roleBiological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point327.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.03ChemAxon
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
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lead 10V, Positive-QTOFsplash10-014i-0090000000-123b547ace2c14730ca12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lead 20V, Positive-QTOFsplash10-014i-0090000000-123b547ace2c14730ca12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lead 40V, Positive-QTOFsplash10-014i-0090000000-123b547ace2c14730ca12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lead 10V, Negative-QTOFsplash10-03di-0090000000-5199439513f6f28b5c212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lead 20V, Negative-QTOFsplash10-03di-0090000000-5199439513f6f28b5c212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Lead 40V, Negative-QTOFsplash10-03di-0090000000-5199439513f6f28b5c212016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Abnormal Concentrations
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 IDFDB003777
KNApSAcK IDNot Available
Chemspider ID4509317
KEGG Compound IDC06696
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLead
METLIN IDNot Available
PubChem Compound5352425
PDB IDNot Available
ChEBI ID25016
Food Biomarker OntologyNot Available
VMH IDPB
MarkerDB IDMDB00000450
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gidlow DA: Lead toxicity. Occup Med (Lond). 2004 Mar;54(2):76-81. [PubMed:15020724 ]