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Showing NP-Card for bisulfite (NP0334346)

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Record Information
Version2.0
Created at2024-09-09 23:15:56 UTC
Updated at2024-09-09 23:15:56 UTC
NP-MRD IDNP0334346
Secondary Accession NumbersNone
Natural Product 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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MOLSDFPDBSMILESInChI

MOL for NP0334346 (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 NP0334346 (bisulfite)

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3D SDF for NP0334346 (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>
NP0334346

> <DATABASE_NAME>
NP-MRD

> <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 NP0334346 (bisulfite)
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PDB for NP0334346 (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 NP0334346 (bisulfite)
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SMILES for NP0334346 (bisulfite)
OS([O-])=O
Download
INCHI for NP0334346 (bisulfite)
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-1
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View in JSmol
Synonyms
ValueSource
[SO2(OH)](-)ChEBI
BisulphiteChEBI
HSO3(-)ChEBI
Hydrogen sulfiteChEBI
Hydrogen sulfite(1-)ChEBI
Hydrosulfite anionChEBI
Hydrogen sulphiteGenerator
Hydrogen sulphite(1-)Generator
Hydrosulphite anionGenerator
BisulfiteChEBI
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 Mass81.0710 Da
Monoisotopic Mass80.96464 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
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-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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB030701  
KNApSAcK IDNot Available
Chemspider ID94559  
KEGG Compound IDC11481  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBisulfite  
METLIN IDNot Available
PubChem Compound104748  
PDB IDNot Available
ChEBI ID17137  
Good Scents IDNot Available
References
General ReferencesNot Available