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Showing metabocard for Arsenate (HMDB0012190)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:20:44 UTC
Update Date2023-02-21 17:17:43 UTC
HMDB IDHMDB0012190
Secondary Accession Numbers
  • HMDB12190
Metabolite Identification
Common NameArsenate
DescriptionArsenate is an ion consisting of arsenic. An arsenate is any compound containing the arsenate ion AsO43−. Arsenates are also referred to as pentavalent arsenic [As(V)] as the arsenic atom in arsenate has a valence of five. Arsenates can be both salts and esters of arsenic acid. Arsenate can be used as an indicator of mineral deposits, as a result of transition metals reacting with it to form bright colours. These mineral blooms can be used to find nickel (annabergite), copper (chalcophyllite), and cobalt (erythrite) arsenide ores. Arsenate is a chemical analogue of phosphate due to arsenic and phosphorous being part of the same group (pnictogens). Because of the similarities, arsenate can be taken by phosphate transporters due to imperfect selectivity (PMID: 328484 , 8598055 ). Arsenate is much less toxic than the trivalent form arsenite, which is more mobile in groundwater and soils, and forms strong metal-like interactions with thiol groups in protein cysteine residues and small molecule thiols (PMID: 30852446 ).
Structure
Data?1676999863
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012190 (Arsenate)


  Mrv0541 02241203492D          

  5  4  0  0  0  0            999 V2000
   14.1468  -14.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -14.1045    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -14.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -13.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7968  -14.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
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3D MOL for HMDB0012190 (Arsenate)

HMDB0012190
     RDKit          3D
Arsenate
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.3131   -0.4823    1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -0.2071    0.3190 As  0  0  0  0  0  5  0  0  0  0  0  0
    1.7569   -0.6439   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.2697   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    1.5759    0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.1619   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9070   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.7722   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
M  END
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3D SDF for HMDB0012190 (Arsenate)


  Mrv0541 02241203492D          

  5  4  0  0  0  0            999 V2000
   14.1468  -14.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -14.1045    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -14.9295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9718  -13.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7968  -14.1045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012190

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)

> <INCHI_KEY>
DJHGAFSJWGLOIV-UHFFFAOYSA-N

> <FORMULA>
AsH3O4

> <MOLECULAR_WEIGHT>
141.943

> <EXACT_MASS>
141.924730001

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
7.068790252547669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
arsoric acid

> <JCHEM_LOGP>
-1.2099999999999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.32499391224467

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.153176570985763

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
9.1367

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
arsenic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0012190 (Arsenate)

HMDB0012190
     RDKit          3D
Arsenate
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.3131   -0.4823    1.9452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1387   -0.2071    0.3190 As  0  0  0  0  0  5  0  0  0  0  0  0
    1.7569   -0.6439   -0.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -1.2697   -0.3801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    1.5759    0.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.1619   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0672   -0.9070   -0.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.7722   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  3  6  1  0
  4  7  1  0
  5  8  1  0
M  END
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PDB for HMDB0012190 (Arsenate)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      26.407 -26.328   0.000  0.00  0.00           O+0
HETATM    2 As   UNK     0      27.947 -26.328   0.000  0.00  0.00          As+0
HETATM    3  O   UNK     0      27.947 -27.868   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      27.947 -24.788   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      29.487 -26.328   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0012190 (Arsenate)

COMPND    HMDB0012190
HETATM    1  O1  UNL     1       0.313  -0.482   1.945  1.00  0.00           O  
HETATM    2 AS1  UNL     1       0.139  -0.207   0.319  1.00  0.00          AS  
HETATM    3  O2  UNL     1       1.757  -0.644  -0.460  1.00  0.00           O  
HETATM    4  O3  UNL     1      -1.160  -1.270  -0.380  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.206   1.576   0.109  1.00  0.00           O  
HETATM    6  H1  UNL     1       2.215   0.162  -0.781  1.00  0.00           H  
HETATM    7  H2  UNL     1      -2.067  -0.907  -0.312  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.990   1.772  -0.439  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4    5
CONECT    3    6
CONECT    4    7
CONECT    5    8
END
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SMILES for HMDB0012190 (Arsenate)

O[As](O)(O)=O
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INCHI for HMDB0012190 (Arsenate)

InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[AsO(OH)3]ChEBI
Arsoric acidChEBI
H3AsO4ChEBI
Orthoarsenic acidChEBI
ArsateGenerator
Arsic acidGenerator
OrthoarsenateGenerator
Arsenic acidGenerator
Arsenate ionHMDB
Arsenate ionsHMDB
Arsenate(3-)HMDB
ArsorateHMDB
ARTHMDB
Tetraoxidoarsenate(3-)HMDB
Tetraoxoarsenate(3-)HMDB
Tetraoxoarsenate(V)HMDB
Metaarsenic acidMeSH, HMDB
Orthoarsenic acid, dihydrateMeSH, HMDB
Pyroarsenic acidMeSH, HMDB
ArsenateGenerator
Chemical FormulaAsH3O4
Average Molecular Weight141.943
Monoisotopic Molecular Weight141.924730001
IUPAC Namearsoric acid
Traditional Namearsenic acid
CAS Registry Number15584-04-0
SMILES
O[As](O)(O)=O
InChI Identifier
InChI=1S/AsH3O4/c2-1(3,4)5/h(H3,2,3,4,5)
InChI KeyDJHGAFSJWGLOIV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as miscellaneous arsenates. These are inorganic compounds in which the largest metallic oxoanion is arsenate, 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 arsenates
Alternative Parents
Substituents
  • Arsenate
  • Inorganic oxide
  • Inorganic salt
  • Inorganic metalloid salt
  • Inorganic arsenic compound
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Indirect biological roleEnvironmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.2ChemAxon
pKa (Strongest Acidic)3.15ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity9.14 m³·mol⁻¹ChemAxon
Polarizability7.07 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]+121.232859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+125.032859911
AllCCS[M+Na]+126.132859911
AllCCS[M-H]-150.832859911
AllCCS[M+Na-2H]-156.432859911
AllCCS[M+HCOO]-162.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ArsenateO[As](O)(O)=O2027.2Standard polar33892256
ArsenateO[As](O)(O)=O1269.5Standard non polar33892256
ArsenateO[As](O)(O)=O1180.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Arsenate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-0900000000-0bf57018ef75d93c7ef92017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Arsenate 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 - Arsenate 10V, Positive-QTOFsplash10-0006-0900000000-5ca961b72dc240c15e902015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 20V, Positive-QTOFsplash10-0006-0900000000-9f9d45f54cae7c18d6d62015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 40V, Positive-QTOFsplash10-0006-1900000000-4e2cd225d3f37d0bf1402015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 10V, Negative-QTOFsplash10-0006-0900000000-4dea009911cb3f4371c92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 20V, Negative-QTOFsplash10-0006-1900000000-9bc9e4e3396a1ba0f3e42015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 40V, Negative-QTOFsplash10-0006-0900000000-5fa1856d78a4a52febc92015-09-15Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 10V, Negative-QTOFsplash10-006x-0900000000-c75179459a179f5111942021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 20V, Negative-QTOFsplash10-006x-0900000000-bc3a4c3c71d7d94ab41f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 40V, Negative-QTOFsplash10-00di-0900000000-7cba2bc739b490df98862021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 10V, Positive-QTOFsplash10-0006-0900000000-20a45e765f06b45fb0302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 20V, Positive-QTOFsplash10-006x-0900000000-90f7b12c0179ec8575582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Arsenate 40V, Positive-QTOFsplash10-00di-0900000000-285a424038c45e6477a52021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028842
KNApSAcK IDNot Available
Chemspider ID229
KEGG Compound IDC01478
BioCyc IDARSENATE
BiGG IDNot Available
Wikipedia LinkArsenate
METLIN IDNot Available
PubChem Compound234
PDB IDNot Available
ChEBI ID18231
Food Biomarker OntologyNot Available
VMH IDASO4
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Rosenberg H, Gerdes RG, Chegwidden K: Two systems for the uptake of phosphate in Escherichia coli. J Bacteriol. 1977 Aug;131(2):505-11. [PubMed:328484 ]
  2. Bun-ya M, Shikata K, Nakade S, Yompakdee C, Harashima S, Oshima Y: Two new genes, PHO86 and PHO87, involved in inorganic phosphate uptake in Saccharomyces cerevisiae. Curr Genet. 1996 Mar;29(4):344-51. [PubMed:8598055 ]
  3. Garbinski LD, Rosen BP, Chen J: Pathways of arsenic uptake and efflux. Environ Int. 2019 May;126:585-597. doi: 10.1016/j.envint.2019.02.058. Epub 2019 Mar 8. [PubMed:30852446 ]