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Showing metabocard for Zinc dithionite (HMDB0034906)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:50:04 UTC
Update Date2022-03-07 02:54:16 UTC
HMDB IDHMDB0034906
Secondary Accession Numbers
  • HMDB34906
Metabolite Identification
Common NameZinc dithionite
DescriptionZinc dithionite, also known as dithionige saeure or H2S2O4, belongs to the class of inorganic compounds known as non-metal dithionites. These are inorganic non-metallic compounds containing a dithionite as its largest oxoanion. Based on a literature review a significant number of articles have been published on Zinc dithionite.
Structure
Data?1563862633
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034906 (Zinc dithionite)


  Mrv1652306061823132D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    1.2375   -0.7145    0.0000 O   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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
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3D MOL for HMDB0034906 (Zinc dithionite)

HMDB0034906
     RDKit          3D
Zinc dithionite
  8  7  0  0  0  0  0  0  0  0999 V2000
    1.5547   -1.2615    1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.4438    0.1007 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.6605    0.9963   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -0.6927    0.0584 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3946   -1.2488   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.3490    0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    1.0343   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    1.2672    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  6  8  1  0
M  END
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3D SDF for HMDB0034906 (Zinc dithionite)


  Mrv1652306061823132D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    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
    1.2375   -0.7145    0.0000 O   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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034906

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)

> <INCHI_KEY>
GRWZHXKQBITJKP-UHFFFAOYSA-N

> <FORMULA>
H2O4S2

> <MOLECULAR_WEIGHT>
130.143

> <EXACT_MASS>
129.939449932

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
9.003346057349795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfinosulfinic acid

> <JCHEM_LOGP>
-1.5210183786666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.301029995663981

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989700043360187

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
19.526600000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dithionous acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0034906 (Zinc dithionite)

HMDB0034906
     RDKit          3D
Zinc dithionite
  8  7  0  0  0  0  0  0  0  0999 V2000
    1.5547   -1.2615    1.1843 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -0.4438    0.1007 S   0  0  0  0  0  4  0  0  0  0  0  0
    1.6605    0.9963   -0.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -0.6927    0.0584 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.3946   -1.2488   -1.2421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    0.3490    0.8479 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    1.0343   -1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0133    1.2672    0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  3  7  1  0
  6  8  1  0
M  END
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PDB for HMDB0034906 (Zinc dithionite)

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    5  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0034906 (Zinc dithionite)

COMPND    HMDB0034906
HETATM    1  O1  UNL     1       1.555  -1.262   1.184  1.00  0.00           O  
HETATM    2  S1  UNL     1       0.994  -0.444   0.101  1.00  0.00           S  
HETATM    3  O2  UNL     1       1.661   0.996  -0.290  1.00  0.00           O  
HETATM    4  S2  UNL     1      -1.006  -0.693   0.058  1.00  0.00           S  
HETATM    5  O3  UNL     1      -1.395  -1.249  -1.242  1.00  0.00           O  
HETATM    6  O4  UNL     1      -1.989   0.349   0.848  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.194   1.034  -1.104  1.00  0.00           H  
HETATM    8  H2  UNL     1      -2.013   1.267   0.445  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    7
CONECT    4    5    5    6
CONECT    6    8
END
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SMILES for HMDB0034906 (Zinc dithionite)

OS(=O)S(O)=O
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INCHI for HMDB0034906 (Zinc dithionite)

InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)
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Synonyms
ValueSource
[(HO)(O)SS(O)(OH)]ChEBI
Dithionige saeureChEBI
H2S2O4ChEBI
Hypodisulfurous acidChEBI
Hypodisulphurous acidGenerator
Chemical FormulaH2O4S2
Average Molecular Weight130.143
Monoisotopic Molecular Weight129.939449932
IUPAC Namesulfinosulfinic acid
Traditional Namedithionous acid
CAS Registry Number7779-86-4
SMILES
OS(=O)S(O)=O
InChI Identifier
InChI=1S/H2O4S2/c1-5(2)6(3)4/h(H,1,2)(H,3,4)
InChI KeyGRWZHXKQBITJKP-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal dithionites. These are inorganic non-metallic compounds containing a dithionite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal dithionites
Direct ParentNon-metal dithionites
Alternative Parents
Substituents
  • Non-metal dithionite
  • 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 Solubility1000000 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-1.5ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity19.53 m³·mol⁻¹ChemAxon
Polarizability9 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]+123.16431661259
DarkChem[M-H]-115.23631661259
DeepCCS[M+H]+122.34930932474
DeepCCS[M-H]-119.55130932474
DeepCCS[M-2H]-155.85430932474
DeepCCS[M+Na]+130.47430932474
AllCCS[M+H]+128.932859911
AllCCS[M+H-H2O]+124.932859911
AllCCS[M+NH4]+132.632859911
AllCCS[M+Na]+133.732859911
AllCCS[M-H]-131.232859911
AllCCS[M+Na-2H]-135.832859911
AllCCS[M+HCOO]-140.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.671 minutes33406817
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid303.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Zinc dithioniteOS(=O)S(O)=O1832.7Standard polar33892256
Zinc dithioniteOS(=O)S(O)=O1127.4Standard non polar33892256
Zinc dithioniteOS(=O)S(O)=O1240.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Zinc dithionite,1TMS,isomer #1C[Si](C)(C)OS(=O)S(=O)O1354.3Semi standard non polar33892256
Zinc dithionite,1TMS,isomer #1C[Si](C)(C)OS(=O)S(=O)O1386.0Standard non polar33892256
Zinc dithionite,2TMS,isomer #1C[Si](C)(C)OS(=O)S(=O)O[Si](C)(C)C1419.8Semi standard non polar33892256
Zinc dithionite,2TMS,isomer #1C[Si](C)(C)OS(=O)S(=O)O[Si](C)(C)C1518.3Standard non polar33892256
Zinc dithionite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)S(=O)O1643.3Semi standard non polar33892256
Zinc dithionite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)S(=O)O1730.6Standard non polar33892256
Zinc dithionite,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)S(=O)O[Si](C)(C)C(C)(C)C1846.1Semi standard non polar33892256
Zinc dithionite,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)S(=O)O[Si](C)(C)C(C)(C)C2140.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Zinc dithionite GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fr-9600000000-81ec26324370d2795aca2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Zinc dithionite GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Zinc dithionite 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 - Zinc dithionite 10V, Positive-QTOFsplash10-001i-0900000000-68c9dcf59fad2d02e5862017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 20V, Positive-QTOFsplash10-03e9-2900000000-547773e64f06719ae8852017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 40V, Positive-QTOFsplash10-02ai-9600000000-45b5412bb8945294c3e92017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 10V, Negative-QTOFsplash10-01t9-5900000000-d84d2bd76ffc92df99102017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 20V, Negative-QTOFsplash10-03di-9000000000-b6fca4dab9adcb67e53a2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 40V, Negative-QTOFsplash10-03di-9300000000-557b9897a6c680d040272017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 10V, Positive-QTOFsplash10-001i-0900000000-6ea3bc7ff381ff12b1122021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 20V, Positive-QTOFsplash10-03di-9000000000-2c4a3db8921d94d7f5262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 40V, Positive-QTOFsplash10-03di-9000000000-2c4a3db8921d94d7f5262021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 10V, Negative-QTOFsplash10-03di-9000000000-27b1e0396a4123b0408f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 20V, Negative-QTOFsplash10-03di-9000000000-27b1e0396a4123b0408f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Zinc dithionite 40V, Negative-QTOFsplash10-03di-9000000000-27b1e0396a4123b0408f2021-09-25Wishart 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 ID22898
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDithionous acid
METLIN IDNot Available
PubChem Compound24490
PDB IDNot Available
ChEBI ID29253
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1584521
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .