Showing metabocard for Cyanide (MMDBc0032838)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 22:01:42 UTC
Update Date2022-08-31 21:44:01 UTC
Metabolite IDMMDBc0032838
Metabolite Identification
Common NameCyanide
DescriptionA cyanide is any chemical compound that contains the cyano group (CN). The metabolism of cyanide in bacteria involves a dioxygenase enzyme that converted cyanide directly to ammonia, without the formation of cyanate.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00005588d6804418>


  Mrv0541 02231219212D          

  2  1  0  0  0  0            999 V2000
    6.9987  -11.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237  -11.2613    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
A    1
C
M  CHG  1   2  -1
M  END
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3D MOL for #<Metabolite:0x00005588d6804418>

HMDB0002084
     RDKit          3D
Cyanide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.5769    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5769    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
M  CHG  1   1  -1
M  END
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3D SDF for #<Metabolite:0x00005588d6804418>


  Mrv0541 02231219212D          

  2  1  0  0  0  0            999 V2000
    6.9987  -11.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8237  -11.2613    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  3  0  0  0  0
A    1
C
M  CHG  1   2  -1
M  END
> <DATABASE_ID>
MMDBc0032838

> <DATABASE_NAME>
MIME

> <SMILES>
C#[N-]

> <INCHI_IDENTIFIER>
InChI=1S/CHN/c1-2/h1H/q-1

> <INCHI_KEY>
ATBDVLSINHAXGY-UHFFFAOYSA-N

> <FORMULA>
CHN

> <MOLECULAR_WEIGHT>
27.0253

> <EXACT_MASS>
27.010899037

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
2.3070561623346406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methylidyneazanidyl

> <ALOGPS_LOGP>
-0.74

> <ALOGPS_LOGS>
-1.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
7.0145

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.00e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylidyneazanidyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00005588d6804418>

HMDB0002084
     RDKit          3D
Cyanide
  2  1  0  0  0  0  0  0  0  0999 V2000
    0.5769    0.0000    0.0000 C   0  0  0  0  0  3  0  0  0  0  0  0
   -0.5769    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
M  CHG  1   1  -1
M  END
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PDB for #<Metabolite:0x00005588d6804418>

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      13.064 -21.021   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      14.604 -21.021   0.000  0.00  0.00           N-1
CONECT    1    2                                                            
CONECT    2    1                                                            
MASTER        0    0    0    0    0    0    0    0    2    0    2    0
END
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3D PDB for #<Metabolite:0x00005588d6804418>

COMPND    HMDB0002084
HETATM    1  C1  UNL     1       0.577   0.000   0.000  1.00  0.00           C1-
HETATM    2  N1  UNL     1      -0.577   0.000   0.000  1.00  0.00           N  
CONECT    1    2    2    2
END
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SMILES for #<Metabolite:0x00005588d6804418>

C#[N-]
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INCHI for #<Metabolite:0x00005588d6804418>

InChI=1S/CHN/c1-2/h1H/q-1
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Synonyms
ValueSource
Carbon nitride ionHMDB
Chuck norrisiumHMDB
Cyanide ionHMDB
Cyanide(1-) ionHMDB
CyanoHMDB
CyanureHMDB
IsocyanideHMDB
PrussiateHMDB
Molecular FormulaCHN
Average Mass27.0253
Monoisotopic Mass27.010899037
IUPAC Namemethylidyneazanidyl
Traditional Namemethylidyneazanidyl
CAS Registry Number57-12-5
SMILES
C#[N-]
InChI Identifier
InChI=1S/CHN/c1-2/h1H/q-1
InChI KeyATBDVLSINHAXGY-UHFFFAOYSA-N