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Showing metabocard for Arsenite (HMDB0011620)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version4.0
StatusDetected and Quantified
Creation Date2009-01-29 16:21:40 UTC
Update Date2020-02-26 21:35:30 UTC
HMDB IDHMDB0011620
Secondary Accession Numbers
  • HMDB11620
Metabolite Identification
Common NameArsenite
DescriptionArsenite, also known as [as(OH)3] or arsenic trioxide, belongs to the class of inorganic compounds known as miscellaneous arsenites. These are inorganic compounds in which the largest metallic oxoanion is arsenite, to which either no atom or a non metal atom is bonded. Arsenic's carginogenicity is influenced by the arsenical binding of tubulin, which results in aneuploidy, polyploidy and mitotic arrests. Arsenite is an extremely weak basic (essentially neutral) compound (based on its pKa). Arsenic and its metabolites disrupt ATP production through several mechanisms. Arsenite exists in all living organisms, ranging from bacteria to humans. Within humans, arsenite participates in a number of enzymatic reactions. In particular, arsenite and S-adenosylmethionine can be converted into methylarsonate and S-adenosylhomocysteine; which is catalyzed by the enzyme arsenite methyltransferase. In addition, arsenite can be biosynthesized from arsenate; which is catalyzed by the enzyme glutathione S-transferase omega-1. It is then distributed throughout the body, where it is reduced into arsenite if necessary, then methylated into monomethylarsenic (MMA) and dimethylarsenic acid (DMA) by arsenite methyltransferase. In humans, arsenite is involved in arsenate detoxification. In addition, maintaining a diet high in sulfur helps eliminate arsenic from the body. Arsenite is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Arsenite contrasts to the corresponding anions of the lighter members of group 15, phosphite which has the structure 2− and nitrite, NO2− which is planar. Arsenic poisoning can be treated by chelation therapy, using chelating agents such as dimercaprol, EDTA or DMSA. Arsenic poisoning can lead to death from multi-system organ failure, probably from necrotic cell death, not apoptosis.
Structure
Data?1582752930
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
[As(OH)3]ChEBI
Arsenic trioxideChEBI
Arsorous acidChEBI
As(OH)3ChEBI
H3AsO3ChEBI
TRIHYDROXYARSENITE(III)ChEBI
Chemical FormulaAsH3O3
Average Molecular Weight125.9436
Monoisotopic Molecular Weight125.929815379
IUPAC Namearsorous acid
Traditional Namearsenite
CAS Registry Number15502-74-6
SMILES
O[As](O)O
InChI Identifier
InChI=1S/AsH3O3/c2-1(3)4/h2-4H
InChI KeyGCPXMJHSNVMWNM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as miscellaneous arsenites. These are inorganic compounds in which the largest metallic oxoanion is arsenite, to which either no atom or a non metal atom is bonded.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassMiscellaneous metallic oxoanionic compounds
Direct ParentMiscellaneous arsenites
Alternative Parents
Substituents
  • Arsenite
  • Trivalent inorganic arsenic compound
  • Inorganic salt
  • Inorganic metalloid salt
  • Inorganic arsenic compound
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect

Health effect:

Disposition

Biological location:

Route of exposure:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point465 °CNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.86ChemAxon
pKa (Strongest Acidic)6.84ChemAxon
pKa (Strongest Basic)-6.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.69 m³·mol⁻¹ChemAxon
Polarizability6.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0900000000-26c04713335c396980e7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0900000000-982efae6163f8706efe3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-1900000000-1ccde29b5404c5ce889bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-362cd1f7701cf877d421Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-2bdaffd6d6a5f68f6df3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-0900000000-734f18bf77d9e82629a2Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Cerebrospinal Fluid (CSF)
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
Cerebrospinal Fluid (CSF)Detected and Quantified0.095 (0.0035-0.31) uMAdult (>18 years old)Both
Acute promyelocytic leukemia (APL)		 details
Associated Disorders and Diseases
Disease References
Acute promyelocytic leukemia
  1. Au WY, Tam S, Fong BM, Kwong YL: Determinants of cerebrospinal fluid arsenic concentration in patients with acute promyelocytic leukemia on oral arsenic trioxide therapy. Blood. 2008 Nov 1;112(9):3587-90. doi: 10.1182/blood-2008-06-161000. Epub 2008 Aug 14. [PubMed:18703707 ]
Associated OMIM IDsNone
DrugBank IDDB04456
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkArsenous acid
METLIN IDNot Available
PubChem Compound545
PDB IDNot Available
ChEBI ID49900
Food Biomarker OntologyNot Available
VMH IDASO3
MarkerDB ID
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

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
Reactions
S-Adenosylmethionine + Arsenite → S-Adenosylhomocysteine + Methylarsonatedetails
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