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Showing NP-Card for Cyanosulfurous acid anion (NP0339118)

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Record Information
Version2.0
Created at2024-09-11 19:46:23 UTC
Updated at2024-09-11 19:46:24 UTC
NP-MRD IDNP0339118
Secondary Accession NumbersNone
Natural Product Identification
Common NameCyanosulfurous acid anion
DescriptionCyanosulfurous acid anion, also known as cnsu, belongs to the class of organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl). Cyanosulfurous acid anion is an extremely weak basic (essentially neutral) compound (based on its pKa). Lactoperoxidase in the presence of thiocyanate detoxifies hydrogen peroxide by converting it into OSCN-, and OSCN- prevents bacteria from excreting hydrogen peroxide by inhibiting glyceraldehyde 3-P dehydrogenase. This effect has been ascribed to OSCN-, but it has also been suggested that higher oxyacids of the thiocyanate ion, cyanosulfurous and cyanosulfuric acids, may be formed in the lactoperoxidase reaction, and these acids may be the effective molecular species in the. In recent studies, significant levels of OSCN- have been found in saliva collected directly from the ducts of the salivary glands. The products of the lactoperoxidase-thiocyanate-hydrogen peroxide reaction have also been reported to be bactericidal. Thereby stops the bacterial production of acids from sugars. This inhibition of glycolysis usually has a bacteriostatic effect. Because of this inhibition, no NADH is generated in the bacteria, and the hydrogen peroxide-producing NADH oxidases become short of their substrate, NADH. This indicates that hydrogen peroxide is actually produced within the salivary glands; thus, lactoperoxidase and thiocyanate may also play an important role in protecting the salivary glands and ducts against hydrogen peroxide toxicity.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339118 (Cyanosulfurous acid anion)


  Mrv1652303102016472D          

  5  4  0  0  0  0            999 V2000
   12.4281  -13.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2531  -13.2962    0.0000 S   0  0  0  0  0  3  0  0  0  0  0  0
   13.6656  -14.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656  -12.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0781  -11.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
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3D MOL for NP0339118 (Cyanosulfurous acid anion)

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3D SDF for NP0339118 (Cyanosulfurous acid anion)

  Mrv1652303102016472D          

  5  4  0  0  0  0            999 V2000
   12.4281  -13.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2531  -13.2962    0.0000 S   0  0  0  0  0  3  0  0  0  0  0  0
   13.6656  -14.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656  -12.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0781  -11.8673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0339118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[S](O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/CH2NO2S/c2-1-5(3)4/h3-4H

> <INCHI_KEY>
QYFNKYSGTDITHU-UHFFFAOYSA-N

> <FORMULA>
CH2NO2S

> <MOLECULAR_WEIGHT>
92.097

> <EXACT_MASS>
91.980624003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
7.012236731281856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydroxy-lambda3-sulfanecarbonitrile

> <ALOGPS_LOGP>
-0.52

> <JCHEM_LOGP>
-0.5677999999999999

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.31625246233585

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207679910402014

> <JCHEM_PKA_STRONGEST_BASIC>
-3.888490287086733

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
17.5406

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxy-lambda3-sulfanecarbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339118 (Cyanosulfurous acid anion)
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PDB for NP0339118 (Cyanosulfurous acid anion)
HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  O   UNK     0      23.199 -24.820   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      24.739 -24.820   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0      25.509 -26.153   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      25.509 -23.486   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      26.279 -22.152   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0339118 (Cyanosulfurous acid anion)
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SMILES for NP0339118 (Cyanosulfurous acid anion)
O[S](O)C#N
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INCHI for NP0339118 (Cyanosulfurous acid anion)
InChI=1S/CH2NO2S/c2-1-5(3)4/h3-4H
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Synonyms
ValueSource
Cyanosulphurous acid anionGenerator
CNSuHMDB
Cyanosulfurous acidHMDB
Dihydroxy-λ⁴-sulphanylGenerator
Chemical FormulaCH2NO2S
Average Mass92.0970 Da
Monoisotopic Mass91.98062 Da
IUPAC Namedihydroxy-lambda3-sulfanecarbonitrile
Traditional Namedihydroxy-lambda3-sulfanecarbonitrile
CAS Registry NumberNot Available
SMILES
O[S](O)C#N
InChI Identifier
InChI=1S/CH2NO2S/c2-1-5(3)4/h3-4H
InChI KeyQYFNKYSGTDITHU-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 organic compounds known as thiocyanates. These are salts or esters of thiocyanic acid, with the general formula RSC#N (R=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThiocyanates  
Sub ClassNot Available
Direct ParentThiocyanates  
Alternative Parents
Substituents
  • Thiocyanate
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-0.52ALOGPS
logP-0.57ChemAxon
logS-0.55ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.25 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.54 m³·mol⁻¹ChemAxon
Polarizability7.01 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0012916  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029207  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available