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Showing NP-Card for Selenophosphate (NP0334202)

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Record Information
Version2.0
Created at2024-09-09 22:37:11 UTC
Updated at2024-09-09 22:37:12 UTC
NP-MRD IDNP0334202
Secondary Accession NumbersNone
Natural Product Identification
Common NameSelenophosphate
DescriptionSelenophosphate is the universal selenium donor that is required for the formation of selenium dependent enzymes and selenium tRNAs (i.E.: Selenocysteyl-tRNA). Selenophosphate is also the selenium donor used to synthesize selenocysteine, which is co-translationally incorporated into selenoproteins at in-frame UGA codons. Selenophosphate synthetase (EC 2.7.9.3, Human SPS1, product of the selD gene) produces monoselenophosphate from selenide and ATP. The SPS1-encoded enzyme depends on a selenium salvage system that recycles L-selenocysteine. Selenophosphate synthetase genes play a role in cancer cell's response to ionizing radiation and its reaction product, selenophosphate, might be involved in cancer prevention in a p53-dependent manner and could be applied to development of a novel cancer therapy. (PMID: 8986768 , 10609888 , 16786570 ) [HMDB]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334202 (Selenophosphate)


  Mrv1652305221921272D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for NP0334202 (Selenophosphate)

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3D SDF for NP0334202 (Selenophosphate)

  Mrv1652305221921272D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
NP0334202

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-1

> <INCHI_KEY>
JRPHGDYSKGJTKZ-UHFFFAOYSA-M

> <FORMULA>
H2O3PSe

> <MOLECULAR_WEIGHT>
159.95

> <EXACT_MASS>
160.89067727

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.871685145530006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen hydroxy(selanylidene)phosphonite

> <JCHEM_LOGP>
-1.1304999999999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-3.1645280069565223

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.266789329064495

> <JCHEM_POLAR_SURFACE_AREA>
63.519999999999996

> <JCHEM_REFRACTIVITY>
25.202199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hydrogen hydroxy(selanylidene)phosphonite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334202 (Selenophosphate)
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PDB for NP0334202 (Selenophosphate)
HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    4  P   UNK     0       1.540   0.000   0.000  0.00  0.00           P+0
HETATM    5 Se   UNK     0       0.000   0.000   0.000  0.00  0.00          Se+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3    5                                             
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0334202 (Selenophosphate)
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SMILES for NP0334202 (Selenophosphate)
OP(O)([O-])=[Se]
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INCHI for NP0334202 (Selenophosphate)
InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-1
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View in JSmol
Synonyms
ValueSource
Selenophosphoric acidGenerator
Dihydroxy-oxido-selanylidenephosphoraneHMDB
Phosphorus monoselenideHMDB
Phosphorus selenide (pse)HMDB
selenoxo-PhosphinoHMDB
Chemical FormulaH2O3PSe
Average Mass159.9500 Da
Monoisotopic Mass160.89068 Da
IUPAC Namehydrogen hydroxy(selanylidene)phosphonite
Traditional Namehydrogen hydroxy(selanylidene)phosphonite
CAS Registry NumberNot Available
SMILES
OP(O)([O-])=[Se]
InChI Identifier
InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-1
InChI KeyJRPHGDYSKGJTKZ-UHFFFAOYSA-M
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 phosphonates. These are inorganic non-metallic compounds containing a phosphonate as its largest oxoanion.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassNon-metal oxoanionic compounds  
Sub ClassNon-metal phosphonates  
Direct ParentNon-metal phosphonates  
Alternative Parents
Substituents
  • Non-metal phosphonate
    • 

  • Inorganic oxide
Molecular FrameworkNot Available
External DescriptorsNot Available
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-1.1ChemAxon
pKa (Strongest Acidic)-6.3ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.52 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.2 m³·mol⁻¹ChemAxon
Polarizability6.87 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDDBMET01460  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023912  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9543205  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Guimaraes MJ, Peterson D, Vicari A, Cocks BG, Copeland NG, Gilbert DJ, Jenkins NA, Ferrick DA, Kastelein RA, Bazan JF, Zlotnik A: Identification of a novel selD homolog from eukaryotes, bacteria, and archaea: is there an autoregulatory mechanism in selenocysteine metabolism? Proc Natl Acad Sci U S A. 1996 Dec 24;93(26):15086-91. doi: 10.1073/pnas.93.26.15086. [PubMed:8986768  ] 
  2. Lacourciere GM: Biosynthesis of selenophosphate. Biofactors. 1999;10(2-3):237-44. doi: 10.1002/biof.5520100222. [PubMed:10609888  ] 
  3. Chung HJ, Yoon SI, Shin SH, Koh YA, Lee SJ, Lee YS, Bae S: p53-Mediated enhancement of radiosensitivity by selenophosphate synthetase 1 overexpression. J Cell Physiol. 2006 Oct;209(1):131-41. doi: 10.1002/jcp.20714. [PubMed:16786570  ]