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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

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+142.1131661259
DarkChem[M-H]-132.9131661259
DeepCCS[M+H]+124.63530932474
DeepCCS[M-H]-120.80430932474
DeepCCS[M-2H]-157.96930932474
DeepCCS[M+Na]+133.50930932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+138.432859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-127.332859911
AllCCS[M+Na-2H]-129.632859911
AllCCS[M+HCOO]-132.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.7002 minutes33406817
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid925.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid397.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid87.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid273.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid96.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid305.6 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid363.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)468.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid702.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid111.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1042.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid240.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid304.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate802.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA270.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water392.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Peroxydisulfuric acidOS(=O)(=O)OOS(O)(=O)=O3031.5Standard polar33892256
Peroxydisulfuric acidOS(=O)(=O)OOS(O)(=O)=O1284.1Standard non polar33892256
Peroxydisulfuric acidOS(=O)(=O)OOS(O)(=O)=O1668.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Peroxydisulfuric acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O1686.0Semi standard non polar33892256
Peroxydisulfuric acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O1556.4Standard non polar33892256
Peroxydisulfuric acid,1TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O3022.0Standard polar33892256
Peroxydisulfuric acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C1751.0Semi standard non polar33892256
Peroxydisulfuric acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C1721.7Standard non polar33892256
Peroxydisulfuric acid,2TMS,isomer #1C[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C2520.7Standard polar33892256
Peroxydisulfuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O1976.0Semi standard non polar33892256
Peroxydisulfuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O1872.8Standard non polar33892256
Peroxydisulfuric acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O3039.2Standard polar33892256
Peroxydisulfuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C(C)(C)C2193.3Semi standard non polar33892256
Peroxydisulfuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C(C)(C)C2367.8Standard non polar33892256
Peroxydisulfuric acid,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)(=O)OOS(=O)(=O)O[Si](C)(C)C(C)(C)C2619.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Peroxydisulfuric acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-01qd-8900000000-e1fbf93796afb4b3215e2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peroxydisulfuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Peroxydisulfuric acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 10V, Positive-QTOFsplash10-0006-0900000000-2f3f4f9608b80d20992c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 20V, Positive-QTOFsplash10-01r2-6900000000-fa855b3e70c760f994a82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 40V, Positive-QTOFsplash10-01ot-9500000000-469b407166e34453b9142017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 10V, Negative-QTOFsplash10-0006-2900000000-ebfc7390db28f507f95b2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 20V, Negative-QTOFsplash10-0006-3900000000-a947c415a77d2921294a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 40V, Negative-QTOFsplash10-001i-9100000000-bb79b4e744dcd7e5d1e82017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 10V, Positive-QTOFsplash10-0006-0900000000-2cfaa49db36022fd1fb62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 20V, Positive-QTOFsplash10-000t-9000000000-b67b95272a07716d901e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 40V, Positive-QTOFsplash10-01q9-9000000000-26a230cbe855d068c8362021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 10V, Negative-QTOFsplash10-0006-0900000000-22707526f3e9454ae7372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 20V, Negative-QTOFsplash10-0006-0900000000-22707526f3e9454ae7372021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Peroxydisulfuric acid 40V, Negative-QTOFsplash10-0006-0900000000-22707526f3e9454ae7372021-10-12Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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