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Showing metabocard for Cyanosulfurous acid anion (HMDB0012916)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:09:48 UTC
Update Date2020-02-26 21:37:57 UTC
HMDB IDHMDB0012916
Secondary Accession Numbers
  • HMDB12916
Metabolite Identification
Common NameCyanosulfurous acid anion
DescriptionThe OSCN- ion inhibits bacterial glyceraldehyde 3-P dehydrogenases (11, 24) and. thereby stops the bacterial production of acids from sugars. The inhibition of bacterial acid production by OSCN- has been implicated as playing an important role in the prevention of dental caries. 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. 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 inhibition of glycolysis usually has a bacteriostatic effect. In recent studies, significant levels of OSCN- have been found in saliva collected directly from the ducts of the salivary glands. 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. The products of the lactoperoxidase-thiocyanate-hydrogen peroxide reaction have also been reported to be bactericidal. 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. killing.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012916 (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 HMDB0012916 (Cyanosulfurous acid anion)

HMDB0012916
     RDKit          3D
Cyanosulfurous acid anion
  7  6  0  0  0  0  0  0  0  0999 V2000
    2.5650   -0.6033    0.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -0.4057   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.0796   -0.7067 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1211   -1.2336   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    1.4703   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8127    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.6646    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  RAD  1   3   2
M  END
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3D SDF for HMDB0012916 (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>
HMDB0012916

> <DATABASE_NAME>
hmdb

> <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 HMDB0012916 (Cyanosulfurous acid anion)

HMDB0012916
     RDKit          3D
Cyanosulfurous acid anion
  7  6  0  0  0  0  0  0  0  0999 V2000
    2.5650   -0.6033    0.3246 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -0.4057   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.0796   -0.7067 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1211   -1.2336   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    1.4703   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -0.8127    0.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4632    1.6646    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
M  RAD  1   3   2
M  END
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PDB for HMDB0012916 (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 HMDB0012916 (Cyanosulfurous acid anion)

COMPND    HMDB0012916
HETATM    1  N1  UNL     1       2.565  -0.603   0.325  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.516  -0.406  -0.084  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.059  -0.080  -0.707  1.00  0.00           S  
HETATM    4  O1  UNL     1      -1.121  -1.234  -0.103  1.00  0.00           O  
HETATM    5  O2  UNL     1      -0.551   1.470  -0.388  1.00  0.00           O  
HETATM    6  H1  UNL     1      -1.887  -0.813   0.369  1.00  0.00           H  
HETATM    7  H2  UNL     1      -0.463   1.665   0.589  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    5
CONECT    4    6
CONECT    5    7
END
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SMILES for HMDB0012916 (Cyanosulfurous acid anion)

O[S](O)C#N
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INCHI for HMDB0012916 (Cyanosulfurous acid anion)

InChI=1S/CH2NO2S/c2-1-5(3)4/h3-4H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Cyanosulphurous acid anionGenerator
CNSuHMDB
Cyanosulfurous acidHMDB
Dihydroxy-λ⁴-sulphanylGenerator
Chemical FormulaCH2NO2S
Average Molecular Weight92.097
Monoisotopic Molecular Weight91.980624003
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
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
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
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
Predicted Chromatographic Properties
Spectra
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 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
Food Biomarker OntologyNot Available
VMH IDCE1950
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available