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Showing metabocard for Hypothiocyanite (HMDB0012974)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (6) Show 6 proteinsXML
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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-07-25 00:10:54 UTC
Update Date2023-02-21 17:17:52 UTC
HMDB IDHMDB0012974
Secondary Accession Numbers
  • HMDB12974
Metabolite Identification
Common NameHypothiocyanite
DescriptionAs it is an organic compound, hypothiocyanite occurs naturally in the antimicrobial immune system of the human respiratory tract in a redox reaction catalyzed by the enzyme lactoperoxidase. It has been researched extensively for its capabilities as an alternative antibiotic as it is harmless to human body cells while being cytotoxic to bacteria. Of late, the exact processes for making hypothiocyanite have been patented as such an effective antimicrobial has many commercial applications. Whether or not this antimicrobial compound comprises the entirety of the immune system of the respiratory tract remains to be seen. Hypothiocyanite is the anion [OSCN]- and the conjugate base of hypothiocyanous acid. It is an organic compound part of the thiocyanates as it contains the functional group SCN. It is formed when an oxygen is singly bonded to the thiocyanate group. Hypothiocyanous acid (HOSCN) is a fairly weak acid as its acid dissociation constant is 5.3.
Structure
Data?1676999872
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012974 (Hypothiocyanite)

  Mrv1652303102016472D          

  4  3  0  0  0  0            999 V2000
   11.9610  -14.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7859  -14.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1984  -13.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6109  -12.7356    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
  3  4  3  0  0  0  0
M  END
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3D MOL for HMDB0012974 (Hypothiocyanite)

HMDB0012974
     RDKit          3D
Hypothiocyanite
  5  4  0  0  0  0  0  0  0  0999 V2000
    2.1950    0.2751   -0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.1705   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.8708    0.5482 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.3784    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    0.3877   -0.3523 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
  4  5  1  0
M  END
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3D SDF for HMDB0012974 (Hypothiocyanite)

  Mrv1652303102016472D          

  4  3  0  0  0  0            999 V2000
   11.9610  -14.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7859  -14.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1984  -13.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6109  -12.7356    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
  3  4  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012974

> <DATABASE_NAME>
hmdb

> <SMILES>
OSC#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNOS/c2-1-4-3/h3H

> <INCHI_KEY>
ZCZCOXLLICTZAH-UHFFFAOYSA-N

> <FORMULA>
CHNOS

> <MOLECULAR_WEIGHT>
75.09

> <EXACT_MASS>
74.977884349

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
5.925577749977944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(hydroxysulfanyl)formonitrile

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
0.35457041866666666

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.967349373793665

> <JCHEM_PKA_STRONGEST_BASIC>
-4.12528138390265

> <JCHEM_POLAR_SURFACE_AREA>
44.019999999999996

> <JCHEM_REFRACTIVITY>
17.0137

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanosulfoxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0012974 (Hypothiocyanite)

HMDB0012974
     RDKit          3D
Hypothiocyanite
  5  4  0  0  0  0  0  0  0  0999 V2000
    2.1950    0.2751   -0.7081 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.1705   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -0.8708    0.5482 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.3784    0.5368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438    0.3877   -0.3523 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
  4  5  1  0
M  END
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PDB for HMDB0012974 (Hypothiocyanite)

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      22.327 -26.441   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      23.867 -26.441   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0      24.637 -25.107   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      25.407 -23.773   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0012974 (Hypothiocyanite)

COMPND    HMDB0012974
HETATM    1  N1  UNL     1       2.195   0.275  -0.708  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.235  -0.170  -0.203  1.00  0.00           C  
HETATM    3  S1  UNL     1      -0.205  -0.871   0.548  1.00  0.00           S  
HETATM    4  O1  UNL     1      -1.381   0.378   0.537  1.00  0.00           O  
HETATM    5  H1  UNL     1      -1.844   0.388  -0.352  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4
CONECT    4    5
END
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SMILES for HMDB0012974 (Hypothiocyanite)

OSC#N
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INCHI for HMDB0012974 (Hypothiocyanite)

InChI=1S/CHNOS/c2-1-4-3/h3H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(Hydroxysulfanyl)formonitrileChEBI
Cyanosulfoxylic acidChEBI
Hypocyanous acidChEBI
(Hydroxysulphanyl)formonitrileGenerator
CyanosulfoxylateGenerator
CyanosulphoxylateGenerator
Cyanosulphoxylic acidGenerator
N,6-didehydro-3,6-dihydro-3-Methyl-adenosineHMDB
OSCN-hypothiocyanite ionHMDB
Hypothiocyanite ionMeSH, HMDB
HypothiocyaniteChEBI
Chemical FormulaCHNOS
Average Molecular Weight75.09
Monoisotopic Molecular Weight74.977884349
IUPAC Name(hydroxysulfanyl)formonitrile
Traditional Namecyanosulfoxylic acid
CAS Registry Number63296-34-4
SMILES
OSC#N
InChI Identifier
InChI=1S/CHNOS/c2-1-4-3/h3H
InChI KeyZCZCOXLLICTZAH-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
  • Sulfenyl compound
  • So-thioperoxol
  • 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 IDFDB029228
KNApSAcK IDNot Available
Chemspider ID111270
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHypothiocyanite
METLIN IDNot Available
PubChem Compound124985
PDB IDNot Available
ChEBI ID133907
Food Biomarker OntologyNot Available
VMH IDCE2011
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References

Enzymes

Enzyme Details
1. Thyroid peroxidase
General function:
Involved in calcium ion binding
Specific function:
Iodination and coupling of the hormonogenic tyrosines in thyroglobulin to yield the thyroid hormones T(3) and T(4).
Gene Name:
TPO
Uniprot ID:
P07202
Molecular weight:
102961.63
Enzyme Details
2. Lactoperoxidase
General function:
Involved in peroxidase activity
Specific function:
May contribute to airway host defense against infection.
Gene Name:
LPO
Uniprot ID:
P22079
Molecular weight:
70983.6
Enzyme Details
3. Peroxiredoxin-6
General function:
Involved in antioxidant activity
Specific function:
Involved in redox regulation of the cell. Can reduce H(2)O(2) and short chain organic, fatty acid, and phospholipid hydroperoxides. May play a role in the regulation of phospholipid turnover as well as in protection against oxidative injury.
Gene Name:
PRDX6
Uniprot ID:
P30041
Molecular weight:
25034.715
Enzyme Details
4. Myeloperoxidase
General function:
Involved in peroxidase activity
Specific function:
Part of the host defense system of polymorphonuclear leukocytes. It is responsible for microbicidal activity against a wide range of organisms. In the stimulated PMN, MPO catalyzes the production of hypohalous acids, primarily hypochlorous acid in physiologic situations, and other toxic intermediates that greatly enhance PMN microbicidal activity.
Gene Name:
MPO
Uniprot ID:
P05164
Molecular weight:
83867.71
Enzyme Details
5. 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial
General function:
Involved in catalytic activity
Specific function:
The branched-chain alpha-keto dehydrogenase complex catalyzes the overall conversion of alpha-keto acids to acyl-CoA and CO(2). It contains multiple copies of three enzymatic components: branched-chain alpha-keto acid decarboxylase (E1), lipoamide acyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:
BCKDHB
Uniprot ID:
P21953
Molecular weight:
43122.065
Enzyme Details
6. 2-oxoisovalerate dehydrogenase subunit alpha, mitochondrial
General function:
Involved in oxidoreductase activity, acting on the aldehyde or oxo group of donors, disulfide as acceptor
Specific function:
The branched-chain alpha-keto dehydrogenase complex catalyzes the overall conversion of alpha-keto acids to acyl-CoA and CO(2). It contains multiple copies of three enzymatic components: branched-chain alpha-keto acid decarboxylase (E1), lipoamide acyltransferase (E2) and lipoamide dehydrogenase (E3).
Gene Name:
BCKDHA
Uniprot ID:
P12694
Molecular weight:
50470.58