Showing metabocard for Selenophosphate (MMDBc0030378)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:05:55 UTC
Update Date2022-08-31 17:49:52 UTC
Metabolite IDMMDBc0030378
Metabolite 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, SPS, product of the E. coli selD gene) produces monoselenophosphate from selenide and ATP. (PMID: 8986768 , 10609888 )
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb2dfa9848>


  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 #<Metabolite:0x00007fdb2dfa9848>

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3D SDF for #<Metabolite:0x00007fdb2dfa9848>

  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>
MMDBc0030378

> <DATABASE_NAME>
MIME

> <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 #<Metabolite:0x00007fdb2dfa9848>
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PDB for #<Metabolite:0x00007fdb2dfa9848>
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 #<Metabolite:0x00007fdb2dfa9848>
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SMILES for #<Metabolite:0x00007fdb2dfa9848>
OP(O)([O-])=[Se]
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INCHI for #<Metabolite:0x00007fdb2dfa9848>
InChI=1S/H3O3PSe/c1-4(2,3)5/h(H3,1,2,3,5)/p-1
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Synonyms
ValueSource
Selenophosphoric acidGenerator
Dihydroxy-oxido-selanylidenephosphoraneHMDB
Phosphorus monoselenideHMDB
Phosphorus selenide (pse)HMDB
selenoxo-PhosphinoHMDB
Molecular FormulaH2O3PSe
Average Mass159.95
Monoisotopic Mass160.89067727
IUPAC Namehydrogen hydroxy(selanylidene)phosphonite
Traditional Namehydrogen hydroxy(selanylidene)phosphonite
CAS Registry Number289702-60-9
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