Hmdb loader

Showing metabocard for Lead (HMDB0004628)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
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
DescriptionLead is one of the oldest known and most widely studied occupational and environmental toxins. Despite intensive study, there is still vigorous debate about the toxic effects of lead, both from low level exposure in the general population owing to environmental pollution and historic use of lead in paint and plumbing and from exposure in the occupational setting. The majority of industries historically associated with high lead exposure have made dramatic advances in their control of occupational exposure. However, cases of unacceptably high exposure and even of frank lead poisoning are still seen, predominantly in the demolition and tank cleaning industries. Nevertheless, in most industries blood lead levels have declined below levels at which signs or symptoms are seen and the current focus of attention is on the subclinical effects of exposure. The significance of some of these effects for the overt health of the workers is often the subject of debate. Inevitably there is pressure to reduce lead exposure in the general population and in working environments, but any legislation must be based on a genuine scientific evaluation of the available evidence. Physiologically, it exists as an ion in the body. Inorganic lead is undoubtedly one of the oldest occupational toxins and evidence of lead poisoning can be found dating back to Roman times. As industrial lead production started at least 5000 years ago, it is likely that outbreaks of lead poisoning occurred from this time. These episodes of poisoning were not limited to lead workers. The general population could be significantly exposed owing to poorly glazed ceramic ware, the use of lead solder in the food canning industry, high levels of lead in drinking water, the use of lead compounds in paint and cosmetics and by deposition on crops and dust from industrial and motor vehicle sources. It was an important cause of morbidity and mortality during the Industrial Revolution and effective formal control of lead workers did not occur until the pioneering occupational health work of Ronald Lane in 1949. At very high blood lead levels, lead is a powerful abortifacient. At lower levels, it has been associated with miscarriages and low birth weights of infants. Predominantly to protect the developing fetus, legislation for lead workers often includes lower exposure criteria for women of reproductive capacity. Studies have shown a slowing of sensory motor reaction time in male lead workers and some disturbance of cognitive function in workers with blood lead levels >40 ig/100 ml. Peripheral motor neuropathy is seen as a result of chronic high-level lead exposure, but there is conflicting, although on the whole convincing, evidence of a reduction in peripheral nerve conduction velocity at lower blood lead levels. The threshold has been suggested to be as low as 30 ug/100 ml, although other studies have not seen effects below a blood lead level of 70 ug/100 ml. Several large epidemiological studies of lead workers have found inconclusive evidence of an association between lead exposure and the incidence of cancer. However, based on closer analysis the increase did not appear to be related to lead exposure. There was also a small but significant increase in the incidence of lung cancer, but this could have been the result of confounding from cigarette smoking or concurrent arsenic exposure. There is some evidence in humans that there is an association between low level lead exposure and blood pressure, but the results are inconsistent. Lead appears to reduce the resistance and increase the mortality of experimental animals. It apparently impairs antibody production and decreases immunoglobulin plaque forming cells. There is some evidence for suggesting that workers with blood lead levels between 20 and 85 ug/100 ml may have an increased susceptibility to colds, but a study of lead workers with blood lead levels less than 50 ug/100 ml showed no significant immunological changes. Although it is widely accepted that personal hygiene is the most important determinant of an individual's blood lead level, recent interesting information has shown that genetic polymorphism may also have an impact. The use of most of these chemicals is declining with the gradual demise of the use of lead in petrol, but lead naphthenates and stearates are still used in stabilizers for plastics and as lead 'soaps'. In fact, the only compound now produced for petrol usage is tetraethyl lead. Exposure is only seen during the production, transportation and blending of this substance into petrol and in workers involved in cleaning storage tanks that have contained leaded petrol. It is in this final group, the tank cleaners, where the highest potential morbidity and mortality may be seen. (PMID: 15020724 ).
Structure
Data?1582752310
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
Download

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
Download

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

$$$$
Download

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
Download

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
Download

3D PDB for HMDB0004628 (Lead)

COMPND    HMDB0004628
HETATM    1 PB1  UNL     1       0.000   0.000   0.000  1.00  0.00          PB2+
END
Download

SMILES for HMDB0004628 (Lead)

[Pb++]
Download

INCHI for HMDB0004628 (Lead)

InChI=1S/Pb/q+2
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
LEAD (II) ionChEBI
Lead, ion (PB2+)ChEBI
PbChEBI
PB(2+)ChEBI
PB2+ChEBI
GloverHMDB
haro Mix MH-204HMDB
Lead ion (PB2+)HMDB
Lead(2+) ionHMDB
OmahaHMDB
PlumbumHMDB, ChEBI
Methyl 2-bromo-6-(((2-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-((4-(4-nitrophenyl)-1,3-thiazol-2-yl)amino)ethyl)sulfanyl)-methyl)-5-hydroxy-3-methoxybenzoateMeSH, HMDB
82PBChEBI
BleiChEBI
PlombChEBI
PlomoChEBI
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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+136.332859911
AllCCS[M+H-H2O]+133.032859911
AllCCS[M+NH4]+139.332859911
AllCCS[M+Na]+140.232859911
AllCCS[M-H]-220.232859911
AllCCS[M+Na-2H]-231.932859911
AllCCS[M+HCOO]-244.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid288.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid962.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid448.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid203.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid371.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid227.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid338.3 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 Acid438.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)680.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid689.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid199.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid791.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid305.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid398.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate723.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA395.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water319.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Lead[Pb++]701.2Standard polar33892256
Lead[Pb++]263.4Standard non polar33892256
Lead[Pb++]219.8Semi standard non polar33892256
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
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.67 +/- 0.22 uMNewborn (0-30 days old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified1.08 +/- 0.31 uMAdult (>18 years old)MaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.92 +/- 0.27 uMAdult (>18 years old)FemaleNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.04568(0.03895-0.05433) uMNot AvailableBothNormal
    • Report on Human B...
 details
BloodDetected and Quantified0.09184(0.06106-0.13319) uMAdult (>18 years old)BothNormal
    • Report on Human B...
 details
BloodDetected and Quantified0.0594 (0.0574-0.0618) uMAdult (>18 years old)Not SpecifiedNormal details
BloodDetected and Quantified0.0404 (0.0382-0.0428) uMChildren (1-13 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.075 +/- 0.055 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.017 +/- 0.010 uMAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified0.000376 +/- 0.000159 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified0.000584 +/- 0.000401 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified0.000425 +/- 0.000545 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified0.000386 +/- 0.000179 uMAdult (>18 years old)Male
Normal		 details
SalivaDetected and Quantified0.018 +/- 0.01 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.000280 (0.000267-0.000289) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.000330 (0.000301-0.000361) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified<0.00818 umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.0026 (0.0007-0.0110) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.00050 (0.00032-0.00074) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Report on Human B...
 details
UrineDetected and Quantified0.00034 (0.00021-0.00047) umol/mmol creatinineNot AvailableBothNormal
    • Report on Human B...
 details
UrineDetected and Quantified0.011 (0.0-0.020) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.0021 +/- 0.0013 uMElderly (>65 years old)BothAlzheimer's disease details
BloodDetected and Quantified0.12 +/- 0.061 uMAdult (>18 years old)BothMultiple sclerosis details
BloodDetected and Quantified0.003 +/- 0.0016 uMAdult (>18 years old)BothParkinson's disease details
BloodDetected and Quantified1.2-3.0 uMAdult (>18 years old)BothMild lead poisoning (delayed reaction times, poor concentration) details
BloodDetected and Quantified>2.5 uMAdult (>18 years old)BothLead induced anemia details
BloodDetected and Quantified>4 uMAdult (>18 years old)BothSevere lead poisoning 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 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)Download (PDF)
General References
  1. Gidlow DA: Lead toxicity. Occup Med (Lond). 2004 Mar;54(2):76-81. [PubMed:15020724 ]