Showing metabocard for Cyanate (MMDBc0029682)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:37:22 UTC
Update Date2022-08-31 17:11:58 UTC
Metabolite IDMMDBc0029682
Metabolite Identification
Common NameCyanate
DescriptionThe cyanate ion is an anion consisting of one oxygen atom, one carbon atom, and one nitrogen atom, [OCN], in that order. The cyanate ion possesses 1 unit of negative charge, borne mainly by the nitrogen atom. In organic compounds the cyanate group is a functional group.; The cyanate ion is an ambident nucleophile in nucleophilic substitution because it can react to form an alkyl cyanate R-OCN (exception) or an alkyl isocyanate R-NCO (rule). Aryl cyanates (C6H5OCN) can be formed by a reaction of phenol with cyanogen chloride (ClCN) in the presence of a base. The cyanate ion is relatively non-toxic in comparison with cyanides. Use of this fact is made in cyanide decontamination processes where a permanganate oxidation converts toxic cyanide to safer cyanate. Cyanate can be decomposed by the enzyme cyanate lyase (or cyanase), which is found in bacteria and plants. In particular cyanate can be decomposed to carbamate (ammonia) and carbon dioxide. Alternately the same enzyme can be used to synthesize cyanate using carbamate and carbon dioxide.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fe2d4546d48>


  Mrv1652305221920562D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   3  -1
M  END
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3D MOL for #<Metabolite:0x00007fe2d4546d48>

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3D SDF for #<Metabolite:0x00007fe2d4546d48>

  Mrv1652305221920562D          

  3  2  0  0  0  0            999 V2000
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
  3  1  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <DATABASE_ID>
MMDBc0029682

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C#N

> <INCHI_IDENTIFIER>
InChI=1S/CHNO/c2-1-3/h3H/p-1

> <INCHI_KEY>
XLJMAIOERFSOGZ-UHFFFAOYSA-M

> <FORMULA>
CNO

> <MOLECULAR_WEIGHT>
42.0168

> <EXACT_MASS>
41.997988627

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
2.763744816499056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
cyanate

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.5380605726666667

> <ALOGPS_LOGS>
-0.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2948031620210703

> <JCHEM_PKA_STRONGEST_BASIC>
-9.926146903068016

> <JCHEM_POLAR_SURFACE_AREA>
46.849999999999994

> <JCHEM_REFRACTIVITY>
19.7705

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cyanate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fe2d4546d48>
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PDB for #<Metabolite:0x00007fe2d4546d48>
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  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.080  -0.000   0.000  0.00  0.00           N+0
HETATM    3  O   UNK     0       6.160   0.000   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1                                                            
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for #<Metabolite:0x00007fe2d4546d48>
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SMILES for #<Metabolite:0x00007fe2d4546d48>
[O-]C#N
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INCHI for #<Metabolite:0x00007fe2d4546d48>
InChI=1S/CHNO/c2-1-3/h3H/p-1
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Synonyms
ValueSource
[C(N)O](-)ChEBI
CyanatChEBI
Cyanate ionChEBI
OCN(-)ChEBI
ZyanatChEBI
Cyanic acid ionGenerator
Cyanic acidGenerator
Molecular FormulaCNO
Average Mass42.0168
Monoisotopic Mass41.997988627
IUPAC Namecyanate
Traditional Namecyanate
CAS Registry Number71000-82-3
SMILES
[O-]C#N
InChI Identifier
InChI=1S/CHNO/c2-1-3/h3H/p-1
InChI KeyXLJMAIOERFSOGZ-UHFFFAOYSA-M