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Showing metabocard for Peroxydisulfuric acid (HMDB0059920)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-20 21:10:14 UTC
Update Date2023-02-21 17:29:37 UTC
HMDB IDHMDB0059920
Secondary Accession Numbers
  • HMDB59920
Metabolite Identification
Common NamePeroxydisulfuric acid
DescriptionPeroxydisulfuric acid is a sulfur oxoacid with the chemical formula H2S2O8. It is also called Marshall's acid. In structural terms it can be written HO3SOOSO3H. It contains sulfur in its +6 oxidation state, but it also contains a peroxide group, which is why it appears to be in a higher oxidation state than sulfates. Its salts, commonly known as persulfates, are industrially important but the acid itself is not. The salts contain the peroxydisulfate ion. They are powerful oxidizing agents. (Wikipedia )
Structure
Data?1677000577
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059920 (Peroxydisulfuric acid)

  Mrv0541 03201314102D          

 10  9  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    0.1105    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
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0059920 (Peroxydisulfuric acid)

HMDB0059920
     RDKit          3D
Peroxydisulfuric acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.1705    1.3789   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -0.0935   -0.2673 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5619   -0.4414   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.0022    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -0.5734   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.3620    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.0471    0.0565 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0404   -0.9828   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.7198    1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.3923   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.6535    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    1.3805   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  4 11  1  0
 10 12  1  0
M  END
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3D SDF for HMDB0059920 (Peroxydisulfuric acid)

  Mrv0541 03201314102D          

 10  9  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    0.1105    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
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059920

> <DATABASE_NAME>
hmdb

> <SMILES>
OS(=O)(=O)OOS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)

> <INCHI_KEY>
JRKICGRDRMAZLK-UHFFFAOYSA-N

> <FORMULA>
H2O8S2

> <MOLECULAR_WEIGHT>
194.141

> <EXACT_MASS>
193.91910842

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
12.321383141226534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
O-[(sulfoperoxy)sulfonyl]oxidanol

> <JCHEM_LOGP>
-0.9336957733333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-2.7744508010456945

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.475241414284997

> <JCHEM_POLAR_SURFACE_AREA>
127.19999999999999

> <JCHEM_REFRACTIVITY>
25.112800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
peroxydisulfuric acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0059920 (Peroxydisulfuric acid)

HMDB0059920
     RDKit          3D
Peroxydisulfuric acid
 12 11  0  0  0  0  0  0  0  0999 V2000
   -2.1705    1.3789   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102   -0.0935   -0.2673 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.5619   -0.4414   -1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8237   -1.0022    0.8757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069   -0.5734   -0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.3620    0.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.0471    0.0565 S   0  0  0  0  0  6  0  0  0  0  0  0
    2.0404   -0.9828   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125   -0.7198    1.3077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.3923   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7559   -0.6535    1.7864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2841    1.3805   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  2  0
  7 10  1  0
  4 11  1  0
 10 12  1  0
M  END
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PDB for HMDB0059920 (Peroxydisulfuric acid)

HEADER    PROTEIN                                 20-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-13         0                                  
HETATM    1  O   UNK     0       5.390  -1.334   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       3.850   0.206   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       3.850  -2.874   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000  -1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       3.850  -1.334   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5   10                                                            
CONECT    6   10                                                            
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    1    2    3    7                                             
CONECT   10    4    5    6    8                                             
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0059920 (Peroxydisulfuric acid)

COMPND    HMDB0059920
HETATM    1  O1  UNL     1      -2.170   1.379  -0.051  1.00  0.00           O  
HETATM    2  S1  UNL     1      -2.010  -0.093  -0.267  1.00  0.00           S  
HETATM    3  O2  UNL     1      -2.562  -0.441  -1.634  1.00  0.00           O  
HETATM    4  O3  UNL     1      -2.824  -1.002   0.876  1.00  0.00           O  
HETATM    5  O4  UNL     1      -0.407  -0.573  -0.256  1.00  0.00           O  
HETATM    6  O5  UNL     1       0.310   0.362   0.324  1.00  0.00           O  
HETATM    7  S2  UNL     1       1.931  -0.047   0.056  1.00  0.00           S  
HETATM    8  O6  UNL     1       2.040  -0.983  -1.121  1.00  0.00           O  
HETATM    9  O7  UNL     1       2.413  -0.720   1.308  1.00  0.00           O  
HETATM   10  O8  UNL     1       2.751   1.392  -0.213  1.00  0.00           O  
HETATM   11  H1  UNL     1      -2.756  -0.654   1.786  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.284   1.381  -1.048  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    3    4    5
CONECT    4   11
CONECT    5    6
CONECT    6    7
CONECT    7    8    8    9    9
CONECT    7   10
CONECT   10   12
END
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SMILES for HMDB0059920 (Peroxydisulfuric acid)

OS(=O)(=O)OOS(O)(=O)=O
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INCHI for HMDB0059920 (Peroxydisulfuric acid)

InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[(HO)S(O)2oos(O)2(OH)]ChEBI
H2S2O8ChEBI
PeroxydisulfateGenerator
PeroxydisulphateGenerator
Peroxydisulphuric acidGenerator
Chemical FormulaH2O8S2
Average Molecular Weight194.141
Monoisotopic Molecular Weight193.91910842
IUPAC NameO-[(sulfoperoxy)sulfonyl]oxidanol
Traditional Nameperoxydisulfuric acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)OOS(O)(=O)=O
InChI Identifier
InChI=1S/H2O8S2/c1-9(2,3)7-8-10(4,5)6/h(H,1,2,3)(H,4,5,6)
InChI KeyJRKICGRDRMAZLK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal peroxodisulfates. These are inorganic non-metallic compounds containing a peroxodisulfate as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal peroxodisulfates
Direct ParentNon-metal peroxodisulfates
Alternative Parents
Substituents
  • Non-metal peroxodisulfate
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
DispositionNot Available
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
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-0.93ChemAxon
pKa (Strongest Acidic)-3.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area127.2 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity25.11 m³·mol⁻¹ChemAxon
Polarizability12.32 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Spectra
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 IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPeroxydisulfuric acid
METLIN IDNot Available
PubChem Compound24413
PDB IDNot Available
ChEBI ID29268
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available