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Showing NP-Card for (hydroxysulfanyl)oxyselenonic acid (NP0157918)

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Record Information
Version2.0
Created at2022-09-02 15:25:15 UTC
Updated at2022-09-02 15:25:16 UTC
NP-MRD IDNP0157918
Secondary Accession NumbersNone
Natural Product Identification
Common Name(hydroxysulfanyl)oxyselenonic acid
Description[(Hydroxysulfanyl)oxy]selenonic acid 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. (hydroxysulfanyl)oxyselenonic acid is found in Allium ampeloprasum. Based on a literature review very few articles have been published on [(hydroxysulfanyl)oxy]selenonic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0157918 ((hydroxysulfanyl)oxyselenonic acid)


  Mrv1652309022217252D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    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
    0.8250    0.0000    0.0000 S   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
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0157918 ((hydroxysulfanyl)oxyselenonic acid)

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3D SDF for NP0157918 ((hydroxysulfanyl)oxyselenonic acid)

  Mrv1652309022217252D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    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
    0.8250    0.0000    0.0000 S   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
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0157918

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/H2O5SSe/c1-6-5-7(2,3)4/h1H,(H,2,3,4)

> <INCHI_KEY>
FNOLPWREOXWXTF-UHFFFAOYSA-N

> <FORMULA>
H2O5SSe

> <MOLECULAR_WEIGHT>
193.04

> <EXACT_MASS>
193.878816

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
10.225377917278177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(hydroxysulfanyl)oxy]selenonic acid

> <JCHEM_LOGP>
-2.98163124475988

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.875085472022558

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5

> <JCHEM_PKA_STRONGEST_BASIC>
-4.25596600278998

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
28.2359

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(hydroxysulfanyl)oxyselenonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0157918 ((hydroxysulfanyl)oxyselenonic acid)
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PDB for NP0157918 ((hydroxysulfanyl)oxyselenonic acid)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    2 Se   UNK     0       3.850  -1.334   0.000  0.00  0.00          Se+0
HETATM    3  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    7  O   UNK     0       0.000   0.000   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    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0157918 ((hydroxysulfanyl)oxyselenonic acid)
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SMILES for NP0157918 ((hydroxysulfanyl)oxyselenonic acid)
OSO[Se](O)(=O)=O
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INCHI for NP0157918 ((hydroxysulfanyl)oxyselenonic acid)
InChI=1S/H2O5SSe/c1-6-5-7(2,3)4/h1H,(H,2,3,4)
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Synonyms
ValueSource
[(Hydroxysulfanyl)oxy]selenonateGenerator
[(Hydroxysulphanyl)oxy]selenonateGenerator
[(Hydroxysulphanyl)oxy]selenonic acidGenerator
Chemical FormulaH2O5SSe
Average Mass193.0400 Da
Monoisotopic Mass193.87882 Da
IUPAC Name[(hydroxysulfanyl)oxy]selenonic acid
Traditional Name(hydroxysulfanyl)oxyselenonic acid
CAS Registry NumberNot Available
SMILES
OSO[Se](O)(=O)=O
InChI Identifier
InChI=1S/H2O5SSe/c1-6-5-7(2,3)4/h1H,(H,2,3,4)
InChI KeyFNOLPWREOXWXTF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium ampeloprasumLOTUS Database
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 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-3ChemAxon
pKa (Strongest Acidic)-3.5ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity28.24 m³·mol⁻¹ChemAxon
Polarizability10.23 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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163192398  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]