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Showing metabocard for bisulfite (HMDB0304277)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 08:33:51 UTC
Update Date2021-09-24 08:33:51 UTC
HMDB IDHMDB0304277
Secondary Accession NumbersNone
Metabolite Identification
Common Namebisulfite
DescriptionHydrogen sulfite, also known as bisulfite or hso3(-), is a member of the class of compounds known as non-metal sulfites. Non-metal sulfites are inorganic non-metallic compoundscontaining a sulfite as its largest oxoanion. Hydrogen sulfite can be found in a number of food items such as narrowleaf cattail, canola, winter savory, and black salsify, which makes hydrogen sulfite a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304277 (bisulfite)


  Mrv1652305221920522D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125    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
    0.0000    0.0000    0.0000 S   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  2  0  0  0  0
M  CHG  1   1  -1
M  END
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3D MOL for HMDB0304277 (bisulfite)

HMDB0304277
     RDKit          3D
bisulfite
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.9429    1.3304   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    0.1005    0.5238 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2022   -1.2784   -0.1883 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1825    0.0021    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -0.1546   -0.4914 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  1  0
M  CHG  1   3  -1
M  END
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3D SDF for HMDB0304277 (bisulfite)


  Mrv1652305221920522D          

  4  3  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.4125    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
    0.0000    0.0000    0.0000 S   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  2  0  0  0  0
M  CHG  1   1  -1
M  END
> <DATABASE_ID>
HMDB0304277

> <DATABASE_NAME>
hmdb

> <SMILES>
OS([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1

> <INCHI_KEY>
LSNNMFCWUKXFEE-UHFFFAOYSA-M

> <FORMULA>
HO3S

> <MOLECULAR_WEIGHT>
81.071

> <EXACT_MASS>
80.964639588

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
5.433259982142074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hydrogen sulfite

> <JCHEM_LOGP>
-1.1546872626666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.30102999566398

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6989700043360187

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
11.206199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bisulfite

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304277 (bisulfite)

HMDB0304277
     RDKit          3D
bisulfite
  5  4  0  0  0  0  0  0  0  0999 V2000
   -0.9429    1.3304   -0.2781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5210    0.1005    0.5238 S   0  0  0  0  0  4  0  0  0  0  0  0
   -1.2022   -1.2784   -0.1883 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.1825    0.0021    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -0.1546   -0.4914 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  1  0
M  CHG  1   3  -1
M  END
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PDB for HMDB0304277 (bisulfite)

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      -0.770  -1.334   0.000  0.00  0.00           O-1
HETATM    2  O   UNK     0      -0.770   1.334   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4                                                            
CONECT    4    1    2    3                                                  
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0304277 (bisulfite)

COMPND    HMDB0304277
HETATM    1  O1  UNL     1      -0.943   1.330  -0.278  1.00  0.00           O  
HETATM    2  S1  UNL     1      -0.521   0.100   0.524  1.00  0.00           S  
HETATM    3  O2  UNL     1      -1.202  -1.278  -0.188  1.00  0.00           O1-
HETATM    4  O3  UNL     1       1.183   0.002   0.434  1.00  0.00           O  
HETATM    5  H1  UNL     1       1.484  -0.155  -0.491  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5
END
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SMILES for HMDB0304277 (bisulfite)

OS([O-])=O
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INCHI for HMDB0304277 (bisulfite)

InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
[SO2(OH)](-)ChEBI
BisulfiteChEBI
BisulphiteChEBI
HSO3(-)ChEBI
Hydrogen sulfiteChEBI
Hydrogen sulfite(1-)ChEBI
Hydrosulfite anionChEBI
Hydrogen sulphiteGenerator
Hydrogen sulphite(1-)Generator
Hydrosulphite anionGenerator
HydrogensulphiteGenerator
HydridohydroxidodioxidosulfurHMDB
Hydrogen(trioxidosulfate)(1-)HMDB
Hydrogen(trioxidosulphate)(1-)HMDB
HydrogensulfiteHMDB
Hydrogensulfite(1-)HMDB
MonohydrogentrioxosulfateHMDB
MonohydrogentrioxosulphateHMDB
Sulfite (hso3 1-)HMDB
Sulfite hydrogenHMDB
Sulfonic acidHMDB
SulfonsaeureHMDB
Sulfurous acidHMDB
Sulphonic acidHMDB
HydrosulfiteMeSH
H2S(D2S)MeSH
Chemical FormulaHO3S
Average Molecular Weight81.071
Monoisotopic Molecular Weight80.964639588
IUPAC Namehydrogen sulfite
Traditional Namebisulfite
CAS Registry NumberNot Available
SMILES
OS([O-])=O
InChI Identifier
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1
InChI KeyLSNNMFCWUKXFEE-UHFFFAOYSA-M
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as non-metal sulfites. These are inorganic non-metallic compounds containing a sulfite as its largest oxoanion.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassNon-metal oxoanionic compounds
Sub ClassNon-metal sulfites
Direct ParentNon-metal sulfites
Alternative Parents
Substituents
  • Non-metal sulfite
  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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-1.2ChemAxon
pKa (Strongest Acidic)1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.36 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.21 m³·mol⁻¹ChemAxon
Polarizability5.43 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
AllCCS[M+H]+107.17832859911
AllCCS[M+H-H2O]+102.74232859911
AllCCS[M+Na]+112.52532859911
AllCCS[M+NH4]+111.32732859911
AllCCS[M-H]-139.28432859911
AllCCS[M+Na-2H]-146.11132859911
AllCCS[M+HCOO]-153.57632859911
DeepCCS[M+H]+119.21230932474
DeepCCS[M-H]-117.46730932474
DeepCCS[M-2H]-153.33230932474
DeepCCS[M+Na]+127.58230932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
bisulfite,1TMS,isomer #1C[Si](C)(C)OS(=O)[O-]874.1Semi standard non polar33892256
bisulfite,1TMS,isomer #1C[Si](C)(C)OS(=O)[O-]933.3Standard non polar33892256
bisulfite,1TMS,isomer #1C[Si](C)(C)OS(=O)[O-]1111.5Standard polar33892256
bisulfite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)[O-]1123.8Semi standard non polar33892256
bisulfite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)[O-]1221.7Standard non polar33892256
bisulfite,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OS(=O)[O-]1265.1Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - bisulfite Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-001i-9000000000-49a05ec5250a1c2df2c62012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - bisulfite Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-00kf-9000000000-86646368902704b0ed412012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - bisulfite Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0006-9000000000-df122b5073cfa0b794422012-07-24HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bisulfite 10V, Negative-QTOFsplash10-001i-9000000000-dab2a3b0a92e025d36ff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bisulfite 20V, Negative-QTOFsplash10-001i-9000000000-e3e0e77ac532511182d82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - bisulfite 40V, Negative-QTOFsplash10-001i-9000000000-3a0cbf28fef01d2bb0542017-09-01Wishart 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 IDFDB030701
KNApSAcK IDNot Available
Chemspider ID94559
KEGG Compound IDC11481
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID17137
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