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Showing NP-Card for selenate (NP0334384)

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Record Information
Version2.0
Created at2024-09-09 23:26:08 UTC
Updated at2024-09-09 23:26:08 UTC
NP-MRD IDNP0334384
Secondary Accession NumbersNone
Natural Product Identification
Common Nameselenate
DescriptionSelenate, also known as selenic acid or disodium selenate, is a member of the class of compounds known as non-metal selenates. Non-metal selenates are inorganic non-metallic compoundscontaining a selenate as its largest oxoanion. Selenate can be found in a number of food items such as blackcurrant, allium (onion), common walnut, and pistachio, which makes selenate a potential biomarker for the consumption of these food products. Selenate can be found primarily in urine. The element selenium exhibits several valence states. Selenate is the least reduced, followed by selenite, and elemental selenium. The valence state is an important factor to the toxicity of selenium. Selenate is the form required by organisms that need selenium as a micronutrient. These organisms have the ability to acquire, metabolize and excrete selenium. The level at which selenium becomes toxic varies from species to species and is related to other environmental factors like pH and alkalinity that influence the concentration of selenite over selenate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334384 (selenate)


  Mrv0541 05041411032D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
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3D MOL for NP0334384 (selenate)

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3D SDF for NP0334384 (selenate)

  Mrv0541 05041411032D          

  5  4  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  2   1  -1   2  -1
M  END
> <DATABASE_ID>
NP0334384

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-][Se]([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2

> <INCHI_KEY>
QYHFIVBSNOWOCQ-UHFFFAOYSA-L

> <FORMULA>
O4Se

> <MOLECULAR_WEIGHT>
142.96

> <EXACT_MASS>
143.896180316

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
6.120446173035077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
selenate

> <JCHEM_LOGP>
-1.6279

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8010299956639813

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.8010299956639804

> <JCHEM_POLAR_SURFACE_AREA>
80.25999999999999

> <JCHEM_REFRACTIVITY>
18.8865

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
selenate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334384 (selenate)
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PDB for NP0334384 (selenate)
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
HETATM    3  O   UNK     0       0.000   0.000   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
HETATM    5 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5                                                            
CONECT    5    1    2    3    4                                             
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0334384 (selenate)
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SMILES for NP0334384 (selenate)
[O-][Se]([O-])(=O)=O
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INCHI for NP0334384 (selenate)
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
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Synonyms
ValueSource
[SeO4](2-)ChEBI
SELENATE ionChEBI
SELENic acid ionGenerator
Selenic acidGenerator
Magnesium selenateMeSH
Selenate, potassiumMeSH
Selenate, sodiumMeSH
Calcium selenateMeSH
Selenic acid, potassium saltMeSH
Acid, selenicMeSH
Ammonium selenateMeSH
Potassium selenateMeSH
Selenate, ammoniumMeSH
Selenate, calciumMeSH
Selenate, monosodiumMeSH
Selenic acid, ammonium saltMeSH
Monosodium selenateMeSH
Selenate, magnesiumMeSH
Selenic acid, monosodium saltMeSH
Selenic acid, calcium saltMeSH
Selenic acid, disodium salt, 75Se-labeledMeSH
Selenic acid, disodium salt, decahydrateMeSH
Sodium selenateMeSH
Selenate, disodiumMeSH
Selenic acid, diammonium saltMeSH
Disodium selenateMeSH
Selenic acid, magnesium saltMeSH
Chemical FormulaO4Se
Average Mass142.9600 Da
Monoisotopic Mass143.89618 Da
IUPAC Nameselenate
Traditional Nameselenate
CAS Registry NumberNot Available
SMILES
[O-][Se]([O-])(=O)=O
InChI Identifier
InChI=1S/H2O4Se/c1-5(2,3)4/h(H2,1,2,3,4)/p-2
InChI KeyQYHFIVBSNOWOCQ-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal selenates. These are inorganic non-metallic compounds containing a selenate as its largest oxoanion.
KingdomInorganic compounds  
Super ClassMixed metal/non-metal compounds  
ClassOther mixed metal/non-metal oxoanionic compounds  
Sub ClassNon-metal selenates  
Direct ParentNon-metal selenates  
Alternative Parents
Substituents
  • Non-metal selenate
    • 

  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.6ChemAxon
pKa (Strongest Acidic)-3.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity18.89 m³·mol⁻¹ChemAxon
Polarizability6.12 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB031169  
KNApSAcK IDNot Available
Chemspider ID24657  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSelenate  
METLIN IDNot Available
PubChem Compound26473  
PDB IDNot Available
ChEBI ID15075  
Good Scents IDNot Available
References
General ReferencesNot Available