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Showing NP-Card for Sulfite (NP0062932)

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Record Information
Version1.0
Created at2022-04-28 07:27:19 UTC
Updated at2022-04-28 07:27:20 UTC
NP-MRD IDNP0062932
Secondary Accession NumbersNone
Natural Product Identification
Common NameSulfite
DescriptionSulfite, also known as sulphite or [so3](2-), 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. Sulfite is an inorganic anion, which is the conjugate base of hydrogen sulfite. Sulfite is a moderately acidic compound (based on its pKa). In humans, sulfite is involved in cystinosis, ocular nonnephropathic. Outside of the human body, Sulfite has been detected, but not quantified in, several different foods, such as roselles, yellow wax beans, common hazelnuts, hard wheats, and mountain yams. Sulfite is found in Escherichia coli. This could make sulfite a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0062932 (Sulfite)


  Mrv1652305221920492D          

  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  5  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  2   1  -1   2  -1
M  END
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3D MOL for NP0062932 (Sulfite)

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3D SDF for NP0062932 (Sulfite)

  Mrv1652305221920492D          

  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  5  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  2   1  -1   2  -1
M  END
> <DATABASE_ID>
NP0062932

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
LSNNMFCWUKXFEE-UHFFFAOYSA-L

> <FORMULA>
O3S

> <MOLECULAR_WEIGHT>
80.063

> <EXACT_MASS>
79.956814556

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
5.1018444456385055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
63.19

> <JCHEM_REFRACTIVITY>
10.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfite

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0062932 (Sulfite)
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PDB for NP0062932 (Sulfite)
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-1
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 NP0062932 (Sulfite)
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SMILES for NP0062932 (Sulfite)
[O-]S([O-])=O
Download
INCHI for NP0062932 (Sulfite)
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2
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View in JSmol
Synonyms
ValueSource
[SO3](2-)ChEBI
SO3ChEBI
SO3(2-)ChEBI
SULFite ionChEBI
SulphiteChEBI
Sulphite ionGenerator
BisulfiteHMDB
Sulfite dianionHMDB
Sulfite ionsHMDB
SulfonateHMDB
Sulfur trioxideHMDB
Sulfuric anhydrideHMDB
Trioxosulfate(2-)HMDB
Trioxosulfate(IV)HMDB
Trioxosulphate(2-)HMDB
Trioxosulphate(IV)HMDB
Chemical FormulaO3S
Average Mass80.0630 Da
Monoisotopic Mass79.95681 Da
IUPAC Namesulfite
Traditional Namesulfite
CAS Registry NumberNot Available
SMILES
[O-]S([O-])=O
InChI Identifier
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)/p-2
InChI KeyLSNNMFCWUKXFEE-UHFFFAOYSA-L
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Escherichia coliBacteria
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 Count0ChemAxon
Polar Surface Area63.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity10.08 m³·mol⁻¹ChemAxon
Polarizability5.1 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 IDFDB021915  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDSO3  
BiGG IDNot Available
Wikipedia LinkSulfite  
METLIN IDNot Available
PubChem Compound1099  
PDB IDNot Available
ChEBI ID17359  
Good Scents IDNot Available
References
General ReferencesNot Available