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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
Version5.0
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
DescriptionIn chemistry an arsenite is a chemical compound containing an arsenic oxoanion where arsenic has oxidation state +3. Examples of arsenites include sodium arsenite which contains a polymeric linear anion, [AsO2−]n, silver arsenite, Ag3AsO3, which contains the trigonal, [AsO3]3− anion, sometimes called ortho-arsenite. Arsenite contrasts to the corresponding anions of the lighter members of group 15, phosphite which has the structure [HPO3]2− and nitrite, NO2− which is planar. Sodium arsenite is used in the water gas shift reaction to remove carbon dioxide. Arsenic Trioxide is indicated for induction of remission and consolidation in patients with acute promyelocytic leukemia (APL) who are refractory to, or have relapsed from, retinoid and anthracycline chemotherapy.(Wikipedia ).
Structure
Data?1582752930
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011620 (Arsenite)


  Mrv1652305161801052D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 As  0  0  0  0  0  3  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
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3D MOL for HMDB0011620 (Arsenite)

HMDB0011620
     RDKit          3D
Arsenite
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.5541   -0.9149   -0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.0446   -0.5157 As  0  0  0  0  0  3  0  0  0  0  0  0
   -0.1556    1.6793    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.8081    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.8408    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    2.3561   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -1.4269   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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3D SDF for HMDB0011620 (Arsenite)


  Mrv1652305161801052D          

  4  3  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 As  0  0  0  0  0  3  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011620

> <DATABASE_NAME>
hmdb

> <SMILES>
O[As](O)O

> <INCHI_IDENTIFIER>
InChI=1S/AsH3O3/c2-1(3)4/h2-4H

> <INCHI_KEY>
GCPXMJHSNVMWNM-UHFFFAOYSA-N

> <FORMULA>
AsH3O3

> <MOLECULAR_WEIGHT>
125.9436

> <EXACT_MASS>
125.929815379

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.273162086211265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
arsorous acid

> <JCHEM_LOGP>
-0.8585999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.321913913024023

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.843133950154169

> <JCHEM_PKA_STRONGEST_BASIC>
-6.157920373388186

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
7.6937999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arsenite

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0011620 (Arsenite)

HMDB0011620
     RDKit          3D
Arsenite
  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.5541   -0.9149   -0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.0446   -0.5157 As  0  0  0  0  0  3  0  0  0  0  0  0
   -0.1556    1.6793    0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106   -0.8081    0.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.8408    0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    2.3561   -0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -1.4269   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  1  5  1  0
  3  6  1  0
  4  7  1  0
M  END
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PDB for HMDB0011620 (Arsenite)

HEADER    PROTEIN                                 16-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAY-18         0                                  
HETATM    1 As   UNK     0       1.540   0.000   0.000  0.00  0.00          As+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0011620 (Arsenite)

COMPND    HMDB0011620
HETATM    1  O1  UNL     1      -1.554  -0.915  -0.190  1.00  0.00           O  
HETATM    2 AS1  UNL     1       0.040  -0.045  -0.516  1.00  0.00          AS  
HETATM    3  O2  UNL     1      -0.156   1.679   0.106  1.00  0.00           O  
HETATM    4  O3  UNL     1       1.411  -0.808   0.474  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.722  -0.841   0.794  1.00  0.00           H  
HETATM    6  H2  UNL     1       0.075   2.356  -0.552  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.905  -1.427  -0.116  1.00  0.00           H  
CONECT    1    2    5
CONECT    2    3    4
CONECT    3    6
CONECT    4    7
END
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SMILES for HMDB0011620 (Arsenite)

O[As](O)O
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INCHI for HMDB0011620 (Arsenite)

InChI=1S/AsH3O3/c2-1(3)4/h2-4H
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View in JSmolView Stereo Labels
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
Not AvailableNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point465 °CNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+114.232859911
AllCCS[M+H-H2O]+110.032859911
AllCCS[M+NH4]+118.132859911
AllCCS[M+Na]+119.232859911
AllCCS[M-H]-162.632859911
AllCCS[M+Na-2H]-169.432859911
AllCCS[M+HCOO]-176.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ArseniteO[As](O)O2058.9Standard polar33892256
ArseniteO[As](O)O1018.4Standard non polar33892256
ArseniteO[As](O)O886.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Arsenite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 10V, Positive-QTOFsplash10-004i-0900000000-26c04713335c396980e72015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 20V, Positive-QTOFsplash10-004i-0900000000-982efae6163f8706efe32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 40V, Positive-QTOFsplash10-004i-1900000000-1ccde29b5404c5ce889b2015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 10V, Negative-QTOFsplash10-00di-0900000000-362cd1f7701cf877d4212015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 20V, Negative-QTOFsplash10-00di-1900000000-2bdaffd6d6a5f68f6df32015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 40V, Negative-QTOFsplash10-00di-0900000000-734f18bf77d9e82629a22015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 10V, Negative-QTOFsplash10-00di-0900000000-0862d6b162ac411c8e622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 20V, Negative-QTOFsplash10-00di-0900000000-0862d6b162ac411c8e622021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 40V, Negative-QTOFsplash10-05fr-0900000000-47bf90203531e4fd91132021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 10V, Positive-QTOFsplash10-004i-0900000000-a21d5b005c1abb8843632021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 20V, Positive-QTOFsplash10-004i-0900000000-73c159fe29edb2c97d392021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenite 40V, Positive-QTOFsplash10-0a4i-0900000000-9151250013cd13e9dbd72021-09-25Wishart LabView Spectrum
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 IDNot Available
Good Scents IDNot Available
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