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Showing NP-Card for Sulfurous acid (NP0336680)

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Record Information
Version2.0
Created at2024-09-11 07:23:07 UTC
Updated at2024-09-11 07:23:07 UTC
NP-MRD IDNP0336680
Secondary Accession NumbersNone
Natural Product Identification
Common NameSulfurous acid
DescriptionSulfite, also known as sulphurous acid or [so(OH)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 a moderately acidic compound (based on its pKa). Sulfite exists in all living species, ranging from bacteria to humans. In humans, sulfite is involved in cystinosis, ocular nonnephropathic. Sulfite is a potentially toxic compound. The structure of the sulfite anion can be described with three equivalent resonance structures. Sulfur dioxide (SO2) protects wine from not only oxidation, but also from bacteria. In 1986, the U.S. Sulfurous acid was first documented in 1979 (PMID: 425377). Food and Drug Administration banned the use of sulfites as preservatives on foods intended to be eaten fresh (such as salad ingredients) (PMID: 9748040) (PMID: 7662518) (PMID: 9823763) (PMID: 6826700) (PMID: 6486442) (PMID: 15827731).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336680 (Sulfurous acid)


  Mrv1652305171818402D          

  4  3  0  0  0  0            999 V2000
    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 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
  4  2  1  0  0  0  0
M  END
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3D MOL for NP0336680 (Sulfurous acid)

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3D SDF for NP0336680 (Sulfurous acid)

  Mrv1652305171818402D          

  4  3  0  0  0  0            999 V2000
    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 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
  4  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336680

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OS(O)=O

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

> <INCHI_KEY>
LSNNMFCWUKXFEE-UHFFFAOYSA-N

> <FORMULA>
H2O3S

> <MOLECULAR_WEIGHT>
82.079

> <EXACT_MASS>
81.97246462

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
5.756159735620625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sulfurous acid

> <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>
57.53

> <JCHEM_REFRACTIVITY>
12.3279

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfurous acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336680 (Sulfurous acid)
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PDB for NP0336680 (Sulfurous acid)
HEADER    PROTEIN                                 17-MAY-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAY-18         0                                  
HETATM    1  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    4  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                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0336680 (Sulfurous acid)
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SMILES for NP0336680 (Sulfurous acid)
OS(O)=O
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INCHI for NP0336680 (Sulfurous acid)
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)
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View in JSmol
Synonyms
ValueSource
[SO(OH)2]ChEBI
Acide sulfureuxChEBI
Acido sulfurosoChEBI
H2SO3ChEBI
S(O)(OH)2ChEBI
Schweflige saeureChEBI
Sulphurous acidChEBI
Sulfurous acidKegg
Acide sulphureuxGenerator
Acido sulphurosoGenerator
SulphiteGenerator
Sulfur dioxide solutionHMDB
Sulfuric(IV) acid (H2SO3)HMDB
Hydrogen sulfiteHMDB
SulfiteChEBI
Chemical FormulaH2O3S
Average Mass82.0790 Da
Monoisotopic Mass81.97246 Da
IUPAC Namesulfurous acid
Traditional Namesulfurous acid
CAS Registry NumberNot Available
SMILES
OS(O)=O
InChI Identifier
InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)
InChI KeyLSNNMFCWUKXFEE-UHFFFAOYSA-N
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 Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity12.33 m³·mol⁻¹ChemAxon
Polarizability5.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000240  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013391  
KNApSAcK IDC00019662  
Chemspider ID1069  
KEGG Compound IDC00094  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfite  
METLIN IDNot Available
PubChem Compound1100  
PDB IDNot Available
ChEBI ID48854  
Good Scents IDNot Available
References
General References
  1. Graf WD, Oleinik OE, Jack RM, Weiss AH, Johnson JL: Ahomocysteinemia in molybdenum cofactor deficiency. Neurology. 1998 Sep;51(3):860-2. [PubMed:9748040  ] 
  2. Jeppesen C: Media for Aeromonas spp., Plesiomonas shigelloides and Pseudomonas spp. from food and environment. Int J Food Microbiol. 1995 Jun;26(1):25-41. doi: 10.1016/0168-1605(93)e0029-q. [PubMed:7662518  ] 
  3. Mitsuhashi H, Nojima Y, Tanaka T, Ueki K, Maezawa A, Yano S, Naruse T: Sulfite is released by human neutrophils in response to stimulation with lipopolysaccharide. J Leukoc Biol. 1998 Nov;64(5):595-9. doi: 10.1002/jlb.64.5.595. [PubMed:9823763  ] 
  4. von Graevenitz A, Bucher C: Evaluation of differential and selective media for isolation of Aeromonas and Plesiomonas spp. from human feces. J Clin Microbiol. 1983 Jan;17(1):16-21. doi: 10.1128/jcm.17.1.16-21.1983. [PubMed:6826700  ] 
  5. Tsariuk LA, Rybachuk VN, Shevchenko LI, Tolstykh VM: [Determination of fibrinogen concentration in blood plasma by the sulfite precipitation method]. Vopr Med Khim. 1979 Jan-Feb;25(1):97-101. [PubMed:425377  ] 
  6. Shea M, Howell S: High-performance liquid chromatographic measurement of exogenous thiosulfate in urine and plasma. Anal Biochem. 1984 Aug 1;140(2):589-94. doi: 10.1016/0003-2697(84)90211-2. [PubMed:6486442  ] 
  7. Bor-Kucukatay M, Kucukatay V, Agar A, Baskurt OK: Effect of sulfite on red blood cell deformability ex vivo and in normal and sulfite oxidase-deficient rats in vivo. Arch Toxicol. 2005 Sep;79(9):542-6. doi: 10.1007/s00204-005-0657-5. Epub 2005 Apr  13. [PubMed:15827731  ] 
  8. Gubash SM, Ingham L: Comparison of a new, bismuth-iron-sulfite-cycloserine agar for isolation of Clostridium perfringens with the tryptose-sulfite-cycloserine and blood agars. Zentralbl Bakteriol. 1997 Feb;285(3):397-402. doi: 10.1016/s0934-8840(97)80006-0. [PubMed:9084113  ] 
  9. Kim E, Driscoll CF, Minah GE: The effect of a denture adhesive on the colonization of Candida species in vivo. J Prosthodont. 2003 Sep;12(3):187-91. doi: 10.1016/S1059-941X(03)00050-0. [PubMed:14508740  ] 
  10. Willis CL, Cummings JH, Neale G, Gibson GR: Nutritional aspects of dissimilatory sulfate reduction in the human large intestine. Curr Microbiol. 1997 Nov;35(5):294-8. doi: 10.1007/s002849900257. [PubMed:9462959  ] 
  11. Sardesai VM: Molybdenum: an essential trace element. Nutr Clin Pract. 1993 Dec;8(6):277-81. doi: 10.1177/0115426593008006277. [PubMed:8302261  ] 
  12. Togawa T, Ogawa M, Nawata M, Ogasawara Y, Kawanabe K, Tanabe S: High performance liquid chromatographic determination of bound sulfide and sulfite and thiosulfate at their low levels in human serum by pre-column fluorescence derivatization with monobromobimane. Chem Pharm Bull (Tokyo). 1992 Nov;40(11):3000-4. doi: 10.1248/cpb.40.3000. [PubMed:1477915  ] 
  13. Pearson SJ, Czudek C, Mercer K, Reynolds GP: Electrochemical detection of human brain transmitter amino acids by high-performance liquid chromatography of stable o-phthalaldehyde-sulphite derivatives. J Neural Transm Gen Sect. 1991;86(2):151-7. doi: 10.1007/BF01250576. [PubMed:1683240  ] 
  14. Mishra A, Dayal N, Beck-Speier I: Effect of sulphite on the oxidative metabolism of human neutrophils: studies with lucigenin- and luminol-dependent chemiluminescence. J Biolumin Chemilumin. 1995 Jan-Feb;10(1):9-19. doi: 10.1002/bio.1170100103. [PubMed:7762419  ] 
  15. Beck-Speier I, Lenz AG, Godleski JJ: Responses of human neutrophils to sulfite. J Toxicol Environ Health. 1994 Mar;41(3):285-97. doi: 10.1080/15287399409531844. [PubMed:8126751  ]