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Showing metabocard for Arsenic (HMDB0002290)

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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 14:17:46 UTC
Update Date2020-10-09 21:09:17 UTC
HMDB IDHMDB0002290
Secondary Accession Numbers
  • HMDB02290
Metabolite Identification
Common NameArsenic
DescriptionArsenic(As) is a ubiquitous metalloid found in several forms in food and the environment, such as the soil, air and water. Physiologically, it exists as an ion in the body. The predominant form is inorganic arsenic in drinking water, which is both highly toxic and carcinogenic and rapidly bioavailable. Arsenic is currently one of the most important environmental global contaminants and toxicants, particularly in the developing countries. For decades, very large populations have been and are currently still exposed to inorganic Arsenic through geogenically contaminated drinking water. An increased incidence of disease mediated by this toxicant is the consequence of long-term exposure. In human's chronic ingestion of inorganic arsenic (> 500 mg/L As) has been associated with cardiovascular, nervous, hepatic and renal diseases and diabetes mellitus as well as cancer of the skin, bladder, lung, liver and prostate. Contrary to the earlier view that methylated compounds are innocuous, the methylated metabolites are now recognized to be both toxic and carcinogenic, possibly due to genotoxicity, inhibition of antioxidative enzyme functions, or other mechanisms. Arsenic inhibits indirectly sulfhydryl containing enzymes and interferes with cellular metabolism. Effects involve such phenomena as cytotoxicity, genotoxicity and inhibition of enzymes with antioxidant function. These are all related to nutritional factors directly or indirectly. Nutritional studies both in experimental and epidemiological studies provide convincing evidence that nutritional intervention, including chemoprevention, offers a pragmatic approach to mitigate the health effects of arsenic exposure, particularly cancer, in the relatively resource-poor developing countries. Nutritional intervention, especially with micronutrients, many of which are antioxidants and share the same pathway with Arsenic , appears a host defence against the health effects of arsenic contamination in developing countries and should be embraced as it is pragmatic and inexpensive. (PMID: 17477765 , 17179408 ).
Structure
Data?1582752242
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0002290 (Arsenic)


  Mrv0541 02231219282D          

  1  0  0  0  0  0            999 V2000
   12.3658  -17.1317    0.0000 As  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 HMDB0002290 (Arsenic)

HMDB0002290
     RDKit          3D
Arsenic
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 As  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 HMDB0002290 (Arsenic)


  Mrv0541 02231219282D          

  1  0  0  0  0  0            999 V2000
   12.3658  -17.1317    0.0000 As  0  1  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   3
M  END
> <DATABASE_ID>
HMDB0002290

> <DATABASE_NAME>
hmdb

> <SMILES>
[As+3]

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

> <INCHI_KEY>
LULLIKNODDLMDQ-UHFFFAOYSA-N

> <FORMULA>
As

> <MOLECULAR_WEIGHT>
74.9216

> <EXACT_MASS>
74.921596417

> <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>
arsenic(3+) ion

> <JCHEM_LOGP>
0.75

> <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>
arsenic(3+) ion

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0002290 (Arsenic)

HMDB0002290
     RDKit          3D
Arsenic
  1  0  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 As  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 HMDB0002290 (Arsenic)

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 As   UNK     0      23.083 -31.979   0.000  0.00  0.00          As+3
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END
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3D PDB for HMDB0002290 (Arsenic)

COMPND    HMDB0002290
HETATM    1 AS1  UNL     1       0.000   0.000   0.000  1.00  0.00          AS3+
END
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SMILES for HMDB0002290 (Arsenic)

[As+3]
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INCHI for HMDB0002290 (Arsenic)

InChI=1S/As/q+3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
As(3+)ChEBI
ArsenHMDB
Arsenic blackHMDB
Arsenic elementalHMDB
AsHMDB
Grey arsenicHMDB
Metallic arsenicHMDB
Chemical FormulaAs
Average Molecular Weight74.9216
Monoisotopic Molecular Weight74.921596417
IUPAC Namearsenic(3+) ion
Traditional Namearsenic(3+) ion
CAS Registry Number7440-38-2
SMILES
[As+3]
InChI Identifier
InChI=1S/As/q+3
InChI KeyLULLIKNODDLMDQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as homogeneous metalloid compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a metalloid atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous metalloid compounds
Sub ClassNot Available
Direct ParentHomogeneous metalloid compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous metalloid
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point> 615 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP0.75ChemAxon
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]+116.132859911
AllCCS[M+H-H2O]+112.332859911
AllCCS[M+NH4]+119.532859911
AllCCS[M+Na]+120.532859911
AllCCS[M-H]-152.732859911
AllCCS[M+Na-2H]-164.632859911
AllCCS[M+HCOO]-177.532859911

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenic 10V, Positive-QTOFsplash10-001i-9000000000-6183cd0482f3420823922016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenic 20V, Positive-QTOFsplash10-001i-9000000000-6183cd0482f3420823922016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenic 40V, Positive-QTOFsplash10-001i-9000000000-6183cd0482f3420823922016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenic 10V, Negative-QTOFsplash10-004i-9000000000-30fac8ea879bd5e349662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenic 20V, Negative-QTOFsplash10-004i-9000000000-30fac8ea879bd5e349662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenic 40V, Negative-QTOFsplash10-004i-9000000000-30fac8ea879bd5e349662016-08-03Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.000-0.020 uMAdult (>18 years old)Both
Normal		 details
BloodDetected and Quantified0.0143 +/- 0.006 uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
 details
BloodDetected and Quantified0.01161(0.00761-0.01615) uMNot AvailableBothNormal
    • Report on Human B...
 details
BloodDetected and Quantified0.02109(0.01281-0.03123) uMAdult (>18 years old)BothNormal
    • Report on Human B...
 details
Cerebrospinal Fluid (CSF)Detected and Quantified0.106 +/- 0.010 uMAdult (>18 years old)Not SpecifiedNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified0.003 +/- 0.002 uMAdult (>18 years old)BothNormal details
SalivaDetected and Quantified0.057 +/- 0.019 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified0.10 (0.01-0.52) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
UrineDetected and Quantified0.16 +/- 0.16 umol/mmol creatinineAdult (>18 years old)BothNormal
    • Geigy Scientific ...
    • West Cadwell, N.J...
    • Basel, Switzerlan...
 details
UrineDetected and Quantified0.0164 (0.0147-0.0181) umol/mmol creatinineAdult (>18 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.0124 (0.00993-0.0155) umol/mmol creatinineChildren (1-13 years old)Not SpecifiedNormal details
UrineDetected and Quantified0.03124 (0.01071-0.04859) umol/mmol creatinineNot AvailableBothNormal
    • Report on Human B...
 details
UrineDetected and Quantified0.04120 (0.02611-0.06851) umol/mmol creatinineAdult (>18 years old)BothNormal
    • Report on Human B...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified>0.12 uMAdult (>18 years old)BothChronic arsenic poisoning details
BloodDetected and Quantified>5 uMAdult (>18 years old)BothAcute arsenic poisoning details
UrineDetected and Quantified1.75 (0.69-3.00) umol/mmol creatinineAdult (>18 years old)BothChronic arsenic poisoning details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003763
KNApSAcK IDNot Available
Chemspider ID94549
KEGG Compound IDC06269
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkArsenic
METLIN IDNot Available
PubChem Compound104734
PDB IDNot Available
ChEBI ID35828
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00029798
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Anetor JI, Wanibuchi H, Fukushima S: Arsenic exposure and its health effects and risk of cancer in developing countries: micronutrients as host defence. Asian Pac J Cancer Prev. 2007 Jan-Mar;8(1):13-23. [PubMed:17477765 ]
  2. Jones FT: A broad view of arsenic. Poult Sci. 2007 Jan;86(1):2-14. [PubMed:17179408 ]

Enzymes

Enzyme Details
1. Arsenite methyltransferase
General function:
Involved in methyltransferase activity
Specific function:
Catalyzes the transfer of a methyl group from AdoMet to trivalent arsenicals producing methylated and dimethylated arsenicals. It methylates arsenite to form methylarsonate, Me-AsO(3)H(2), which is reduced by methylarsonate reductase to methylarsonite, Me-As(OH)2. Methylarsonite is also a substrate and it is converted into the much less toxic compound dimethylarsinate (cacodylate), Me(2)As(O)-OH (By similarity).
Gene Name:
AS3MT
Uniprot ID:
Q9HBK9
Molecular weight:
41747.49
Enzyme Details
2. ATPase ASNA1
General function:
Involved in ATP binding
Specific function:
ATPase required for the post-translational delivery of tail-anchored (TA) proteins to the endoplasmic reticulum. Recognizes and selectively binds the transmembrane domain of TA proteins in the cytosol. This complex then targets to the endoplasmic reticulum by membrane-bound receptors, where the tail- anchored protein is released for insertion. This process is regulated by ATP binding and hydrolysis. ATP binding drives the homodimer towards the closed dimer state, facilitating recognition of newly synthesized TA membrane proteins. ATP hydolysis is required for insertion. Subsequently, the homodimer reverts towards the open dimer state, lowering its affinity for the membrane-bound receptor, and returning it to the cytosol to initiate a new round of targeting. May be involved in insulin signaling
Gene Name:
ASNA1
Uniprot ID:
O43681
Molecular weight:
38792.4